dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate

C19H26O4 — CID 11493439

IUPACdimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(C2=CCCCC2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H26O4/c1-22-17(20)19(18(21)23-2)12-15(13-8-4-3-5-9-13)14-10-6-7-11-16(14)19/h8,12,14,16H,3-7,9-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyCYYZVXRQKJMXEJ-GDBMZVCRSA-N
MW318.41 g/mol
LogP3.57
Rot. Bonds3

About dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate

dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate (PubChem CID 11493439) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
PubChem CID11493439
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namedimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(C2=CCCCC2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H26O4/c1-22-17(20)19(18(21)23-2)12-15(13-8-4-3-5-9-13)14-10-6-7-11-16(14)19/h8,12,14,16H,3-7,9-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyCYYZVXRQKJMXEJ-GDBMZVCRSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylene-1,5,6,7,8,4a,8a-heptahydronaphthyl]acetate
CID 500885
dimethyl 7-cyclopropyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate
CID 11484264
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
Dimethyl 3,4-diethylcyclopent-2-ene-1,1-dicarboxylate
CID 11021018
Dimethyl 4-methylidene-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
CID 11195705
Dimethyl 2-cyclohex-2-en-1-yl-2-(2-cyclohexylideneethenyl)propanedioate
CID 11232385
dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate
CID 11302362
diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
CID 11822449
Dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
CID 12000438
Dimethyl 5-methylidene-4-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate
CID 12965691
trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate
CID 13444344
dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 13444357

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate (CID 11493439) is dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(C2=CCCCC2)[C@H]2CCCC[C@H]21.
What is the InChIKey of dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The InChIKey is CYYZVXRQKJMXEJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H26O4/c1-22-17(20)19(18(21)23-2)12-15(13-8-4-3-5-9-13)14-10-6-7-11-16(14)19/h8,12,14,16H,3-7,9-11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 11493439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).