(1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one

C29H50O3 — CID 18642682

About (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one

(1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one (PubChem CID 18642682) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one.

Molecular Properties

• Compound Name: (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one
• PubChem CID: 18642682
• Molecular Formula: C29H50O3
• Molecular Weight: 446.72 g/mol
• Exact Mass: 446.38
• IUPAC Name: (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one
• SMILES: CCCCCCC1C(=O)[C@]2(CCCCCC)CC[C@H](O)[C@@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]12
• InChI: InChI=1S/C29H50O3/c1-3-5-7-12-16-24-27-23(17-18-25(30)22-14-10-9-11-15-22)26(31)19-21-29(27,28(24)32)20-13-8-6-4-2/h17-18,22-27,30-31H,3-16,19-21H2,1-2H3/b18-17+/t23-,24?,25-,26+,27-,29-/m1/s1
• InChIKey: IFEYNDOLJYDZAD-SDEZKULSSA-N
• XLogP: 7.00
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.72
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one?

The IUPAC name of (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one (CID 18642682) is (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one.

What is the SMILES notation for (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one?

The canonical SMILES for (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one is CCCCCCC1C(=O)[C@]2(CCCCCC)CC[C@H](O)[C@@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]12.

What is the InChIKey of (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one?

The InChIKey is IFEYNDOLJYDZAD-SDEZKULSSA-N. The full InChI is InChI=1S/C29H50O3/c1-3-5-7-12-16-24-27-23(17-18-25(30)22-14-10-9-11-15-22)26(31)19-21-29(27,28(24)32)20-13-8-6-4-2/h17-18,22-27,30-31H,3-16,19-21H2,1-2H3/b18-17+/t23-,24?,25-,26+,27-,29-/m1/s1.

What are the key properties of (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one?

(1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one has a molecular weight of 446.72 g/mol, XLogP of 7.00, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 18642682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).