methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate

C21H34O3 — CID 162820437

IUPACmethyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate
SMILESC=C[C@@]1(C)CC[C@H]([C@@]2(C)CCCC(C)(C)[C@@H]2CC(=O)OC)C(=O)C1
InChIInChI=1S/C21H34O3/c1-7-20(4)12-9-15(16(22)14-20)21(5)11-8-10-19(2,3)17(21)13-18(23)24-6/h7,15,17H,1,8-14H2,2-6H3/t15-,17-,20-,21+/m0/s1
InChIKeyLDVSXMCXDQWZKB-STRKUORWSA-N
MW334.50 g/mol
LogP4.94
Rot. Bonds4

About methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate

methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate (PubChem CID 162820437) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate
PubChem CID162820437
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate
SMILESC=C[C@@]1(C)CC[C@H]([C@@]2(C)CCCC(C)(C)[C@@H]2CC(=O)OC)C(=O)C1
InChIInChI=1S/C21H34O3/c1-7-20(4)12-9-15(16(22)14-20)21(5)11-8-10-19(2,3)17(21)13-18(23)24-6/h7,15,17H,1,8-14H2,2-6H3/t15-,17-,20-,21+/m0/s1
InChIKeyLDVSXMCXDQWZKB-STRKUORWSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate 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

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
Methyl isopimarate
CID 3032412
3-Methyl-5-(5,5,8a-trimethyl-2-methylene-7-oxodecahydro-1-naphthalenyl)pentyl acetate
CID 75368758
Methyl 1-methyl-4-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carboxylate
CID 106713
methyl 3-[(1S,2S,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
CID 21635002
methyl (1R,4aS,4bR,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10425925
methyl (1S,4aR,5S,8aR)-5-[(3S)-5-methoxy-3-methyl-5-oxopentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 101987388
Isopimaric acid, methyl ester
CID 519327
ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 44565173
methyl 5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 166633718
Methyl 13beta-methyl-13-vinylpodocarp-7-en-15-oate
CID 5318629
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11255232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate (CID 162820437) is methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate is C=C[C@@]1(C)CC[C@H]([C@@]2(C)CCCC(C)(C)[C@@H]2CC(=O)OC)C(=O)C1.
What is the InChIKey of methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate?
The InChIKey is LDVSXMCXDQWZKB-STRKUORWSA-N. The full InChI is InChI=1S/C21H34O3/c1-7-20(4)12-9-15(16(22)14-20)21(5)11-8-10-19(2,3)17(21)13-18(23)24-6/h7,15,17H,1,8-14H2,2-6H3/t15-,17-,20-,21+/m0/s1.
What are the key properties of methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate?
methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate has a molecular weight of 334.50 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate is sourced from PubChem (CID 162820437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).