3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

C22H32O3 — CID 11035347

IUPAC3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)C(=O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C22H32O3/c1-14(2)15-6-7-17-16(20(15,3)11-10-19(24)25)8-12-22(5)18(23)9-13-21(17,22)4/h8,15,17H,1,6-7,9-13H2,2-5H3,(H,24,25)/t15-,17+,20-,21-,22+/m0/s1
InChIKeyJSVFSMMYZKBYGK-JVRYAFQOSA-N
MW344.50 g/mol
LogP5.17
Rot. Bonds4

About 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 11035347) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID11035347
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)C(=O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C22H32O3/c1-14(2)15-6-7-17-16(20(15,3)11-10-19(24)25)8-12-22(5)18(23)9-13-21(17,22)4/h8,15,17H,1,6-7,9-13H2,2-5H3,(H,24,25)/t15-,17+,20-,21-,22+/m0/s1
InChIKeyJSVFSMMYZKBYGK-JVRYAFQOSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid (CID 11035347) is 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)C(=O)CC[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is JSVFSMMYZKBYGK-JVRYAFQOSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)15-6-7-17-16(20(15,3)11-10-19(24)25)8-12-22(5)18(23)9-13-21(17,22)4/h8,15,17H,1,6-7,9-13H2,2-5H3,(H,24,25)/t15-,17+,20-,21-,22+/m0/s1.
What are the key properties of 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 344.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 11035347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).