(5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one

C15H26O4 — CID 156582099

IUPAC(5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one
SMILESCCCC[C@@H](O)C1=CC(=O)[C@@](O)(CCCC)[C@@H](O)C1
InChIInChI=1S/C15H26O4/c1-3-5-7-12(16)11-9-13(17)15(19,8-6-4-2)14(18)10-11/h9,12,14,16,18-19H,3-8,10H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeyHMJSTUMDOLHBOD-SNPRPXQTSA-N
MW270.37 g/mol
LogP1.72
Rot. Bonds7

About (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one

(5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one (PubChem CID 156582099) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one
PubChem CID156582099
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one
SMILESCCCC[C@@H](O)C1=CC(=O)[C@@](O)(CCCC)[C@@H](O)C1
InChIInChI=1S/C15H26O4/c1-3-5-7-12(16)11-9-13(17)15(19,8-6-4-2)14(18)10-11/h9,12,14,16,18-19H,3-8,10H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeyHMJSTUMDOLHBOD-SNPRPXQTSA-N
XLogP1.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one?
The IUPAC name of (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one (CID 156582099) is (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one?
The canonical SMILES for (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one is CCCC[C@@H](O)C1=CC(=O)[C@@](O)(CCCC)[C@@H](O)C1.
What is the InChIKey of (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one?
The InChIKey is HMJSTUMDOLHBOD-SNPRPXQTSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-5-7-12(16)11-9-13(17)15(19,8-6-4-2)14(18)10-11/h9,12,14,16,18-19H,3-8,10H2,1-2H3/t12-,14+,15+/m1/s1.
What are the key properties of (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one?
(5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one has a molecular weight of 270.37 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-butyl-5,6-dihydroxy-3-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one is sourced from PubChem (CID 156582099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).