(3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C17H28O3 — CID 56631924

IUPAC(3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](C=CCCCCCCCO)[C@H]2C1
InChIInChI=1S/C17H28O3/c18-9-7-5-3-1-2-4-6-8-15-16-12-14(19)10-13(16)11-17(15)20/h6,8,13,15-18,20H,1-5,7,9-12H2/t13-,15+,16-,17+/m0/s1
InChIKeyGDLXSQJXDJDPQJ-PQEBFOHHSA-N
MW280.41 g/mol
LogP2.85
Rot. Bonds8

About (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 56631924) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID56631924
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](C=CCCCCCCCO)[C@H]2C1
InChIInChI=1S/C17H28O3/c18-9-7-5-3-1-2-4-6-8-15-16-12-14(19)10-13(16)11-17(15)20/h6,8,13,15-18,20H,1-5,7,9-12H2/t13-,15+,16-,17+/m0/s1
InChIKeyGDLXSQJXDJDPQJ-PQEBFOHHSA-N
XLogP2.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.85
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

5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 90135254
(1R,3aS,4R,5R,6aS)-5-hydroxy-1,4-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682016
(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682017
5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 155515028
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 155531873
Phomalairdenone A
CID 100996461
Phomalairdenone B
CID 139587889
methyl 5-((3aS,5R,6R,6aS)-5-hydroxy-6-vinyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate
CID 71528003
5-[(3aS,4R,5R,6aS)-4-[(E)-4,4-dimethyloct-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pentanoic acid
CID 129652063
(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70430059
(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586481
(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586483

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 56631924) is (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@H]2C[C@@H](O)[C@H](C=CCCCCCCCO)[C@H]2C1.
What is the InChIKey of (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is GDLXSQJXDJDPQJ-PQEBFOHHSA-N. The full InChI is InChI=1S/C17H28O3/c18-9-7-5-3-1-2-4-6-8-15-16-12-14(19)10-13(16)11-17(15)20/h6,8,13,15-18,20H,1-5,7,9-12H2/t13-,15+,16-,17+/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 280.41 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 56631924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).