(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one

C13H22O3 — CID 11218401

IUPAC(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H](O)C(C)(C)[C@H]1CC[C@@H](C)O
InChIInChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h7,9-10,12,14,16H,5-6H2,1-4H3/t9-,10+,12+/m1/s1
InChIKeyZWAAAEHDCOEGQK-SCVCMEIPSA-N
MW226.32 g/mol
LogP1.68
Rot. Bonds3

About (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one

(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 11218401) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID11218401
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H](O)C(C)(C)[C@H]1CC[C@@H](C)O
InChIInChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h7,9-10,12,14,16H,5-6H2,1-4H3/t9-,10+,12+/m1/s1
InChIKeyZWAAAEHDCOEGQK-SCVCMEIPSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one (CID 11218401) is (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)[C@H](O)C(C)(C)[C@H]1CC[C@@H](C)O.
What is the InChIKey of (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is ZWAAAEHDCOEGQK-SCVCMEIPSA-N. The full InChI is InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h7,9-10,12,14,16H,5-6H2,1-4H3/t9-,10+,12+/m1/s1.
What are the key properties of (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11218401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).