dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate

C14H20O4 — CID 134899641

IUPACdimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CCC(C)=C[C@@H]2C1
InChIInChI=1S/C14H20O4/c1-9-4-5-10-7-14(12(15)17-2,13(16)18-3)8-11(10)6-9/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyUJKGBGXLBAFZQQ-WDEREUQCSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds2

About dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate

dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate (PubChem CID 134899641) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
PubChem CID134899641
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CCC(C)=C[C@@H]2C1
InChIInChI=1S/C14H20O4/c1-9-4-5-10-7-14(12(15)17-2,13(16)18-3)8-11(10)6-9/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyUJKGBGXLBAFZQQ-WDEREUQCSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl poricoate C
CID 51042624
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351
Dehydroherbadysinolide
CID 15884891
methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006
3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 85448527
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 101886630
(2R,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 162953247
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
4-(5-Pentyl-3a,4,7,7a-tetrahydro-4-indanyl)butanoic acid, methyl ester
CID 605575
methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 11601355

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate (CID 134899641) is dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2CCC(C)=C[C@@H]2C1.
What is the InChIKey of dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The InChIKey is UJKGBGXLBAFZQQ-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-4-5-10-7-14(12(15)17-2,13(16)18-3)8-11(10)6-9/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 134899641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).