(1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C20H28O3 — CID 25067104

About (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 25067104) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• PubChem CID: 25067104
• Molecular Formula: C20H28O3
• Molecular Weight: 316.44 g/mol
• Exact Mass: 316.20
• IUPAC Name: (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES: C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCc1ccco1
• InChI: InChI=1S/C20H28O3/c1-14-7-10-17-19(2,11-5-12-20(17,3)18(21)22)16(14)9-8-15-6-4-13-23-15/h4,6,13,16-17H,1,5,7-12H2,2-3H3,(H,21,22)/t16-,17+,19+,20-/m0/s1
• InChIKey: ZFEAUIJQHZPWBQ-CUDHKJQZSA-N
• XLogP: 5.08
• TPSA: 50.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.44
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?

The IUPAC name of (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 25067104) is (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

What is the SMILES notation for (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?

The canonical SMILES for (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCc1ccco1.

What is the InChIKey of (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?

The InChIKey is ZFEAUIJQHZPWBQ-CUDHKJQZSA-N. The full InChI is InChI=1S/C20H28O3/c1-14-7-10-17-19(2,11-5-12-20(17,3)18(21)22)16(14)9-8-15-6-4-13-23-15/h4,6,13,16-17H,1,5,7-12H2,2-3H3,(H,21,22)/t16-,17+,19+,20-/m0/s1.

What are the key properties of (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?

(1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 25067104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).