(1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one

C24H32O4 — CID 18642867

IUPAC(1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one
SMILESCCCCCC[C@@]12CC[C@H](O)[C@@H](C#C[C@H](O)COc3ccccc3)[C@@H]1CC2=O
InChIInChI=1S/C24H32O4/c1-2-3-4-8-14-24-15-13-22(26)20(21(24)16-23(24)27)12-11-18(25)17-28-19-9-6-5-7-10-19/h5-7,9-10,18,20-22,25-26H,2-4,8,13-17H2,1H3/t18-,20-,21-,22-,24+/m0/s1
InChIKeyUSNUHPFXHDWACS-KUVULSONSA-N
MW384.52 g/mol
LogP3.75
Rot. Bonds8

About (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one

(1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one (PubChem CID 18642867) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one
PubChem CID18642867
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one
SMILESCCCCCC[C@@]12CC[C@H](O)[C@@H](C#C[C@H](O)COc3ccccc3)[C@@H]1CC2=O
InChIInChI=1S/C24H32O4/c1-2-3-4-8-14-24-15-13-22(26)20(21(24)16-23(24)27)12-11-18(25)17-28-19-9-6-5-7-10-19/h5-7,9-10,18,20-22,25-26H,2-4,8,13-17H2,1H3/t18-,20-,21-,22-,24+/m0/s1
InChIKeyUSNUHPFXHDWACS-KUVULSONSA-N
XLogP3.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one 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 (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one (CID 18642867) is (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one is CCCCCC[C@@]12CC[C@H](O)[C@@H](C#C[C@H](O)COc3ccccc3)[C@@H]1CC2=O.
What is the InChIKey of (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one?
The InChIKey is USNUHPFXHDWACS-KUVULSONSA-N. The full InChI is InChI=1S/C24H32O4/c1-2-3-4-8-14-24-15-13-22(26)20(21(24)16-23(24)27)12-11-18(25)17-28-19-9-6-5-7-10-19/h5-7,9-10,18,20-22,25-26H,2-4,8,13-17H2,1H3/t18-,20-,21-,22-,24+/m0/s1.
What are the key properties of (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one?
(1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one has a molecular weight of 384.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 18642867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).