AG002YAO

29412-62-2 | Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid, 1,4-dimethyl ester

AG002YAO

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CAS Number	29412-62-2
Catalog Number	AG002YAO(AGN-PC-0JMS11)
Chemical Name	Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid, 1,4-dimethyl ester
IUPAC Name	dimethyl cubane-1,4-dicarboxylate
InChI	InChI=1S/C12H12O4/c1-15-9(13)11-3-6-4(11)8-5(11)7(3)12(6,8)10(14)16-2/h3-8H,1-2H3
InChI Key	OXBMFCGRQJNAOY-UHFFFAOYSA-N
MDL Number	MFCD29060101
Molecular Formula	C12H12O4
Molecular Weight	220.2213
NSC Number	124104
SMILES	COC(=O)C12C3C4C2C2C1C3C42C(=O)OC
Synonyms	Dimethyl 1,4-cubanedicarboxylate, 29412-62-2, dimethyl cubane-1,4-dicarboxylate, Cubane-1,4-dicarboylic acid dimethyl ester, 1,8-DIMETHYL CUBANE-1,8-DICARBOXYLATE, Cubane-1,4-dicarboxylic acid dimethyl ester, D-4690, Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylicacid, 1,4-dimethyl ester, ACMC-20c4ai, AC1L3J6H, SCHEMBL352325, 1,4-Bis(methoxycarbonyl)cubane, CTK4G3239, DTXSID50183630, OXBMFCGRQJNAOY-UHFFFAOYSA-N, BM440, ZINC395625, ZXBA000359, dimethyl cubane-1,4- dicarboxylate, KS-000005PW, CD0165, MFCD29060101, NSC124104, AKOS015851360, CS-W001051, DIMETHYL1,4-CUBANEDICARBOXYLATE, GS-8000, NSC-124104, RTC-060578, TRA0038534, DIMETHYL 1,4-CUBANEDICARBOXALATE, BC000315, CJ-03679, OR312491, SC-83062, AB0058166, DB-009216, TC-060578, FT-0689544, ST50319479, X3788, F10080, 412D622, dimethyl (1r,2R,3r,8S)-cubane-1,4-dicarboxylate, dimethyl (1s,2R,5s,6S)-cubane-1,4-dicarboxylate, methyl 4-(methoxycarbonyl)pentacyclo[4.2.0.0<2,5>.0<3,8>.0<4,7>]octanecarboxyl ate, Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid, 1,4-dimethyl ester, C12H12O4, CID141480,

Complexity	382
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	220.074g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	220.224g/mol
Monoisotopic Mass	220.074g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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