(3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C15H24O4 — CID 125462690

IUPAC(3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1C[C@@H](O)[C@H]2OC(=O)C[C@H]21
InChIInChI=1S/C15H24O4/c1-2-3-4-5-11(16)7-6-10-8-13(17)15-12(10)9-14(18)19-15/h6-7,10-13,15-17H,2-5,8-9H2,1H3/b7-6+/t10-,11-,12+,13-,15+/m1/s1
InChIKeyHWJOPRRQCMFHNY-KVPZUBJNSA-N
MW268.35 g/mol
LogP1.80
Rot. Bonds6

About (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 125462690) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID125462690
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1C[C@@H](O)[C@H]2OC(=O)C[C@H]21
InChIInChI=1S/C15H24O4/c1-2-3-4-5-11(16)7-6-10-8-13(17)15-12(10)9-14(18)19-15/h6-7,10-13,15-17H,2-5,8-9H2,1H3/b7-6+/t10-,11-,12+,13-,15+/m1/s1
InChIKeyHWJOPRRQCMFHNY-KVPZUBJNSA-N
XLogP1.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 125462690) is (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC[C@@H](O)/C=C/[C@@H]1C[C@@H](O)[C@H]2OC(=O)C[C@H]21.
What is the InChIKey of (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HWJOPRRQCMFHNY-KVPZUBJNSA-N. The full InChI is InChI=1S/C15H24O4/c1-2-3-4-5-11(16)7-6-10-8-13(17)15-12(10)9-14(18)19-15/h6-7,10-13,15-17H,2-5,8-9H2,1H3/b7-6+/t10-,11-,12+,13-,15+/m1/s1.
What are the key properties of (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aS)-6-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 125462690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).