methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate

C17H26O3 — CID 134973657

IUPACmethyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESC=C(C=O)[C@@H]1CCC2(C(=O)OC)CCC(C)(C)C(C)C12
InChIInChI=1S/C17H26O3/c1-11(10-18)13-6-7-17(15(19)20-5)9-8-16(3,4)12(2)14(13)17/h10,12-14H,1,6-9H2,2-5H3/t12?,13-,14?,17?/m0/s1
InChIKeyHHEPDSYEGOKOJZ-UHKZTBIMSA-N
MW278.39 g/mol
LogP3.38
Rot. Bonds3

About methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate

methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate (PubChem CID 134973657) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
PubChem CID134973657
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESC=C(C=O)[C@@H]1CCC2(C(=O)OC)CCC(C)(C)C(C)C12
InChIInChI=1S/C17H26O3/c1-11(10-18)13-6-7-17(15(19)20-5)9-8-16(3,4)12(2)14(13)17/h10,12-14H,1,6-9H2,2-5H3/t12?,13-,14?,17?/m0/s1
InChIKeyHHEPDSYEGOKOJZ-UHKZTBIMSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S-(3alpha,3aalpha,6alpha,8aalpha))-
CID 86739
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)-
CID 21116250
(3R,3aS,5aR,10aS,10bS)-8-formyl-5a-methyl-3-propan-2-yl-1,2,3,4,5,6,7,10,10a,10b-decahydrocyclohepta[g]indene-3a-carboxylic acid
CID 49870829
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
methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate
CID 46192504
Methyl 2-(8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl)acetate
CID 74322018
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
(+)-Methyl camphene-carboxylate
CID 129654254
methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
CID 134916419
dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 135069438
2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal
CID 154720436

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate (CID 134973657) is methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate is C=C(C=O)[C@@H]1CCC2(C(=O)OC)CCC(C)(C)C(C)C12.
What is the InChIKey of methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is HHEPDSYEGOKOJZ-UHKZTBIMSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(10-18)13-6-7-17(15(19)20-5)9-8-16(3,4)12(2)14(13)17/h10,12-14H,1,6-9H2,2-5H3/t12?,13-,14?,17?/m0/s1.
What are the key properties of methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 134973657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).