(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one

C15H24O3 — CID 54068951

IUPAC(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
SMILESCCCCCC(O)C=CC1C(O)C[C@@H]2C(=O)C[C@@H]12
InChIInChI=1S/C15H24O3/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)13(12)9-14(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3/t10?,11?,12-,13-,14?/m0/s1
InChIKeyMFAFJQYDHBJZHE-SCUKAZRWSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds6

About (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one

(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one (PubChem CID 54068951) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
PubChem CID54068951
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
SMILESCCCCCC(O)C=CC1C(O)C[C@@H]2C(=O)C[C@@H]12
InChIInChI=1S/C15H24O3/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)13(12)9-14(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3/t10?,11?,12-,13-,14?/m0/s1
InChIKeyMFAFJQYDHBJZHE-SCUKAZRWSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56974771
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetaldehyde
CID 88841967
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
(2R,3aS,4R,5S,6aR)-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 11886792
(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
CID 129157345
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one (CID 54068951) is (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one is CCCCCC(O)C=CC1C(O)C[C@@H]2C(=O)C[C@@H]12.
What is the InChIKey of (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one?
The InChIKey is MFAFJQYDHBJZHE-SCUKAZRWSA-N. The full InChI is InChI=1S/C15H24O3/c1-2-3-4-5-10(16)6-7-11-12-8-15(18)13(12)9-14(11)17/h6-7,10-14,16-17H,2-5,8-9H2,1H3/t10?,11?,12-,13-,14?/m0/s1.
What are the key properties of (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one?
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 54068951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).