methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate

C15H24O2 — CID 101410507

IUPACmethyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
SMILESC=C(C)[C@]1(C(=O)OC)C[C@@H]2CCCC[C@]2(C)C1
InChIInChI=1S/C15H24O2/c1-11(2)15(13(16)17-4)9-12-7-5-6-8-14(12,3)10-15/h12H,1,5-10H2,2-4H3/t12-,14+,15-/m0/s1
InChIKeyHZVMYYKGYSDBQP-CFVMTHIKSA-N
MW236.35 g/mol
LogP3.71
Rot. Bonds2

About methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate

methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate (PubChem CID 101410507) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
PubChem CID101410507
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namemethyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
SMILESC=C(C)[C@]1(C(=O)OC)C[C@@H]2CCCC[C@]2(C)C1
InChIInChI=1S/C15H24O2/c1-11(2)15(13(16)17-4)9-12-7-5-6-8-14(12,3)10-15/h12H,1,5-10H2,2-4H3/t12-,14+,15-/m0/s1
InChIKeyHZVMYYKGYSDBQP-CFVMTHIKSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Fukinanolide
CID 325065
(+)-Bakkenolide A
CID 442173
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S-(3alpha,3aalpha,6alpha,8aalpha))-
CID 86739
(2S,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10868243
(2R,3aS,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10868244
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)-
CID 21116250
methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate
CID 134853725
methyl (1R)-1-(3,3-difluoroprop-1-en-2-yl)-6,6,7-trimethyl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
CID 134969873
(2S,3aS,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10955504
(2S,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione
CID 21607297

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate (CID 101410507) is methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate is C=C(C)[C@]1(C(=O)OC)C[C@@H]2CCCC[C@]2(C)C1.
What is the InChIKey of methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The InChIKey is HZVMYYKGYSDBQP-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(2)15(13(16)17-4)9-12-7-5-6-8-14(12,3)10-15/h12H,1,5-10H2,2-4H3/t12-,14+,15-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 101410507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).