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

C₈H₁₂O₃ — CID 130904505

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 CID: 130904505
• Molecular Formula: C₈H₁₂O₃
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.08
• IUPAC Name: (4S,6R)-6-hydroxy-3-methoxy-4-methylcyclohex-2-en-1-one
• SMILES: COC1=CC(=O)[C@H](O)C[C@@H]1C
• InChI: 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
• InChIKey: TVFJNQQJLLVFGO-NTSWFWBYSA-N
• XLogP: 0.49
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	156.18
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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).

Sources

• PubChem CID 130904505 — identifiers, structure, computed properties (public domain)

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