(4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one

C9H12O3 — CID 89347805

IUPAC(4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C[C@H](O)C(OC)=C(C)C1=O
InChIInChI=1S/C9H12O3/c1-5-4-7(10)9(12-3)6(2)8(5)11/h7,10H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyCJIZARQFXXYWGX-ZETCQYMHSA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds1

About (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one

(4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 89347805) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one
PubChem CID89347805
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C[C@H](O)C(OC)=C(C)C1=O
InChIInChI=1S/C9H12O3/c1-5-4-7(10)9(12-3)6(2)8(5)11/h7,10H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyCJIZARQFXXYWGX-ZETCQYMHSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one (CID 89347805) is (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one is C=C1C[C@H](O)C(OC)=C(C)C1=O.
What is the InChIKey of (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is CJIZARQFXXYWGX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-4-7(10)9(12-3)6(2)8(5)11/h7,10H,1,4H2,2-3H3/t7-/m0/s1.
What are the key properties of (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one?
(4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 168.19 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-3-methoxy-2-methyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 89347805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).