3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid

C20H30O3 — CID 45102242

IUPAC3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
SMILESCC(C)=C1CC[C@@H](C)[C@@](C)(CCc2ccoc2)[C@@H]1CCC(=O)O
InChIInChI=1S/C20H30O3/c1-14(2)17-6-5-15(3)20(4,18(17)7-8-19(21)22)11-9-16-10-12-23-13-16/h10,12-13,15,18H,5-9,11H2,1-4H3,(H,21,22)/t15-,18-,20-/m1/s1
InChIKeyOMCFKAYBHWTBQV-XFQXTVEOSA-N
MW318.46 g/mol
LogP5.47
Rot. Bonds6

About 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid

3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid (PubChem CID 45102242) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
PubChem CID45102242
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
SMILESCC(C)=C1CC[C@@H](C)[C@@](C)(CCc2ccoc2)[C@@H]1CCC(=O)O
InChIInChI=1S/C20H30O3/c1-14(2)17-6-5-15(3)20(4,18(17)7-8-19(21)22)11-9-16-10-12-23-13-16/h10,12-13,15,18H,5-9,11H2,1-4H3,(H,21,22)/t15-,18-,20-/m1/s1
InChIKeyOMCFKAYBHWTBQV-XFQXTVEOSA-N
XLogP5.47
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid 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

3-[2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
CID 71332900
propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate
CID 162998814
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 100982490
methyl (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 162852889
[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
CID 25180520
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14807572
(2R,3S,4S,4aS,7S,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 163060071
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
(1S,4aS,5S,6S,8S,8aS)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 98570949
methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 102122115

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid?
The IUPAC name of 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid (CID 45102242) is 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid is CC(C)=C1CC[C@@H](C)[C@@](C)(CCc2ccoc2)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid?
The InChIKey is OMCFKAYBHWTBQV-XFQXTVEOSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)17-6-5-15(3)20(4,18(17)7-8-19(21)22)11-9-16-10-12-23-13-16/h10,12-13,15,18H,5-9,11H2,1-4H3,(H,21,22)/t15-,18-,20-/m1/s1.
What are the key properties of 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid?
3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid is sourced from PubChem (CID 45102242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).