[(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate

C27H38O3 — CID 100927648

About [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate

[(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate (PubChem CID 100927648) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate.

Molecular Properties

• Compound Name: [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate
• PubChem CID: 100927648
• Molecular Formula: C27H38O3
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.28
• IUPAC Name: [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate
• SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/COC(=O)c1ccccc1)[C@@H](C)O
• InChI: InChI=1S/C27H38O3/c1-19-12-15-24-26(3,4)16-9-17-27(24,5)23(19)14-13-22(20(2)28)18-30-25(29)21-10-7-6-8-11-21/h6-8,10-11,13,20,23-24,28H,1,9,12,14-18H2,2-5H3/b22-13-/t20-,23+,24+,27-/m1/s1
• InChIKey: RKFSIBCMVVQDPS-LVLRZYCHSA-N
• XLogP: 6.34
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.60
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate?

The IUPAC name of [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate (CID 100927648) is [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate.

What is the SMILES notation for [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate?

The canonical SMILES for [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/COC(=O)c1ccccc1)[C@@H](C)O.

What is the InChIKey of [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate?

The InChIKey is RKFSIBCMVVQDPS-LVLRZYCHSA-N. The full InChI is InChI=1S/C27H38O3/c1-19-12-15-24-26(3,4)16-9-17-27(24,5)23(19)14-13-22(20(2)28)18-30-25(29)21-10-7-6-8-11-21/h6-8,10-11,13,20,23-24,28H,1,9,12,14-18H2,2-5H3/b22-13-/t20-,23+,24+,27-/m1/s1.

What are the key properties of [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate?

[(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate has a molecular weight of 410.60 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate is sourced from PubChem (CID 100927648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).