3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one

C25H36O3 — CID 10022927

About 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one

3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one (PubChem CID 10022927) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one
• PubChem CID: 10022927
• Molecular Formula: C25H36O3
• Molecular Weight: 384.56 g/mol
• Exact Mass: 384.27
• IUPAC Name: 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one
• SMILES: CC1=C(CC/C(=C\C=C/C2=CC(=O)OC2)CO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
• InChI: InChI=1S/C25H36O3/c1-18-9-12-22-24(2,3)13-6-14-25(22,4)21(18)11-10-19(16-26)7-5-8-20-15-23(27)28-17-20/h5,7-8,15,22,26H,6,9-14,16-17H2,1-4H3/b8-5-,19-7+/t22-,25+/m0/s1
• InChIKey: UCENJOKOBIUQPF-YPYYQMKDSA-N
• XLogP: 5.67
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one?

The IUPAC name of 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one (CID 10022927) is 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one.

What is the SMILES notation for 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one?

The canonical SMILES for 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one is CC1=C(CC/C(=C\C=C/C2=CC(=O)OC2)CO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1.

What is the InChIKey of 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one?

The InChIKey is UCENJOKOBIUQPF-YPYYQMKDSA-N. The full InChI is InChI=1S/C25H36O3/c1-18-9-12-22-24(2,3)13-6-14-25(22,4)21(18)11-10-19(16-26)7-5-8-20-15-23(27)28-17-20/h5,7-8,15,22,26H,6,9-14,16-17H2,1-4H3/b8-5-,19-7+/t22-,25+/m0/s1.

What are the key properties of 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one?

3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one has a molecular weight of 384.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one is sourced from PubChem (CID 10022927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).