(4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one

C13H20O4 — CID 44559648

IUPAC(4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)[C@H]1O[C@H]1[C@@H](C)O
InChIInChI=1S/C13H20O4/c1-7-5-9(15)6-12(3,4)13(7,16)11-10(17-11)8(2)14/h5,8,10-11,14,16H,6H2,1-4H3/t8-,10+,11+,13+/m1/s1
InChIKeyKHIXUQRXQIFBLI-BQUSMCMVSA-N
MW240.30 g/mol
LogP0.81
Rot. Bonds2

About (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one

(4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 44559648) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID44559648
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)[C@H]1O[C@H]1[C@@H](C)O
InChIInChI=1S/C13H20O4/c1-7-5-9(15)6-12(3,4)13(7,16)11-10(17-11)8(2)14/h5,8,10-11,14,16H,6H2,1-4H3/t8-,10+,11+,13+/m1/s1
InChIKeyKHIXUQRXQIFBLI-BQUSMCMVSA-N
XLogP0.81
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one (CID 44559648) is (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)[C@@]1(O)[C@H]1O[C@H]1[C@@H](C)O.
What is the InChIKey of (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is KHIXUQRXQIFBLI-BQUSMCMVSA-N. The full InChI is InChI=1S/C13H20O4/c1-7-5-9(15)6-12(3,4)13(7,16)11-10(17-11)8(2)14/h5,8,10-11,14,16H,6H2,1-4H3/t8-,10+,11+,13+/m1/s1.
What are the key properties of (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one?
(4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 240.30 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 44559648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).