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

C10H16O3 — CID 58913849

IUPAC(4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCOC1=C(C)C(=O)C(C)(C)C[C@@H]1O
InChIInChI=1S/C10H16O3/c1-6-8(13-4)7(11)5-10(2,3)9(6)12/h7,11H,5H2,1-4H3/t7-/m0/s1
InChIKeyBXEKBHUPSFMDHV-ZETCQYMHSA-N
MW184.23 g/mol
LogP1.27
Rot. Bonds1

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

(4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 58913849) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one
PubChem CID58913849
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCOC1=C(C)C(=O)C(C)(C)C[C@@H]1O
InChIInChI=1S/C10H16O3/c1-6-8(13-4)7(11)5-10(2,3)9(6)12/h7,11H,5H2,1-4H3/t7-/m0/s1
InChIKeyBXEKBHUPSFMDHV-ZETCQYMHSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one (CID 58913849) is (4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one is COC1=C(C)C(=O)C(C)(C)C[C@@H]1O.
What is the InChIKey of (4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is BXEKBHUPSFMDHV-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-8(13-4)7(11)5-10(2,3)9(6)12/h7,11H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of (4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one?
(4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.27, 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-2,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58913849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).