(6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one

C13H18O4 — CID 131700081

IUPAC(6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)[C@@](C)(O)C(O)=C1C(=O)CC(C)C
InChIInChI=1S/C13H18O4/c1-7(2)5-9(14)11-8(3)6-10(15)13(4,17)12(11)16/h6-7,16-17H,5H2,1-4H3/t13-/m1/s1
InChIKeyUWIZXIBHZIKFER-CYBMUJFWSA-N
MW238.28 g/mol
LogP1.69
Rot. Bonds3

About (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one

(6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 131700081) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
PubChem CID131700081
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)[C@@](C)(O)C(O)=C1C(=O)CC(C)C
InChIInChI=1S/C13H18O4/c1-7(2)5-9(14)11-8(3)6-10(15)13(4,17)12(11)16/h6-7,16-17H,5H2,1-4H3/t13-/m1/s1
InChIKeyUWIZXIBHZIKFER-CYBMUJFWSA-N
XLogP1.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one (CID 131700081) is (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one is CC1=CC(=O)[C@@](C)(O)C(O)=C1C(=O)CC(C)C.
What is the InChIKey of (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is UWIZXIBHZIKFER-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18O4/c1-7(2)5-9(14)11-8(3)6-10(15)13(4,17)12(11)16/h6-7,16-17H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
(6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 238.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5,6-dihydroxy-3,6-dimethyl-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 131700081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).