(4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one

C8H12O3 — CID 130904505

IUPAC(4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)[C@H](O)C[C@@H]1C
InChIInChI=1S/C8H12O3/c1-5-3-6(9)7(10)4-8(5)11-2/h4-6,9H,3H2,1-2H3/t5-,6+/m0/s1
InChIKeyTVFJNQQJLLVFGO-NTSWFWBYSA-N
MW156.18 g/mol
LogP0.49
Rot. Bonds1

About (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one

(4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one (PubChem CID 130904505) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one
PubChem CID130904505
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)[C@H](O)C[C@@H]1C
InChIInChI=1S/C8H12O3/c1-5-3-6(9)7(10)4-8(5)11-2/h4-6,9H,3H2,1-2H3/t5-,6+/m0/s1
InChIKeyTVFJNQQJLLVFGO-NTSWFWBYSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one (CID 130904505) is (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one is COC1=CC(=O)[C@H](O)C[C@@H]1C.
What is the InChIKey of (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one?
The InChIKey is TVFJNQQJLLVFGO-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-6(9)7(10)4-8(5)11-2/h4-6,9H,3H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one?
(4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 130904505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).