(6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

C20H32O4 — CID 42607298

IUPAC(6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C=C\CCCC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-16-17-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1
InChIKeyZVWMOTMHZYWJPF-WTKFZEAQSA-N
MW336.47 g/mol
LogP3.52
Rot. Bonds6

About (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

(6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (PubChem CID 42607298) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.

Molecular Properties

Compound Name(6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
PubChem CID42607298
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C=C\CCCC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-16-17-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1
InChIKeyZVWMOTMHZYWJPF-WTKFZEAQSA-N
XLogP3.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.52
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'}

Analyze (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
The IUPAC name of (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (CID 42607298) is (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.
What is the SMILES notation for (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
The canonical SMILES for (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C=C\CCCC(=O)O[C@H]2C[C@H]1O.
What is the InChIKey of (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
The InChIKey is ZVWMOTMHZYWJPF-WTKFZEAQSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-16-17-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1.
What are the key properties of (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
(6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one has a molecular weight of 336.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is sourced from PubChem (CID 42607298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).