(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one

C25H42O3 — CID 57075511

IUPAC(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one
SMILESCC(C)=CCC[C@@H](C)CCCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H42O3/c1-18(2)9-7-10-19(3)11-8-13-23(27)25-22-16-20(12-5-4-6-14-26)15-21(22)17-24(25)28/h9,15,19,21-22,24-26,28H,4-8,10-14,16-17H2,1-3H3/t19-,21-,22-,24-,25+/m1/s1
InChIKeyRAKPWFTZJRPKDY-SSNMEOSMSA-N
MW390.61 g/mol
LogP5.60
Rot. Bonds13

About (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one

(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one (PubChem CID 57075511) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one.

Molecular Properties

Compound Name(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one
PubChem CID57075511
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one
SMILESCC(C)=CCC[C@@H](C)CCCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H42O3/c1-18(2)9-7-10-19(3)11-8-13-23(27)25-22-16-20(12-5-4-6-14-26)15-21(22)17-24(25)28/h9,15,19,21-22,24-26,28H,4-8,10-14,16-17H2,1-3H3/t19-,21-,22-,24-,25+/m1/s1
InChIKeyRAKPWFTZJRPKDY-SSNMEOSMSA-N
XLogP5.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one?
The IUPAC name of (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one (CID 57075511) is (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one.
What is the SMILES notation for (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one?
The canonical SMILES for (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one is CC(C)=CCC[C@@H](C)CCCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O.
What is the InChIKey of (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one?
The InChIKey is RAKPWFTZJRPKDY-SSNMEOSMSA-N. The full InChI is InChI=1S/C25H42O3/c1-18(2)9-7-10-19(3)11-8-13-23(27)25-22-16-20(12-5-4-6-14-26)15-21(22)17-24(25)28/h9,15,19,21-22,24-26,28H,4-8,10-14,16-17H2,1-3H3/t19-,21-,22-,24-,25+/m1/s1.
What are the key properties of (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one?
(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one has a molecular weight of 390.61 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one is sourced from PubChem (CID 57075511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).