(6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one

C20H34O4 — CID 163048963

IUPAC(6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one
SMILESCC(C)=CCC(=O)[C@@H](C)CCC[C@]1(C)O[C@@H]1CC/C(=C\CO)CO
InChIInChI=1S/C20H34O4/c1-15(2)7-9-18(23)16(3)6-5-12-20(4)19(24-20)10-8-17(14-22)11-13-21/h7,11,16,19,21-22H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19+,20-/m0/s1
InChIKeyHAEAVKBVZVAUFR-JKYRMGHSSA-N
MW338.49 g/mol
LogP3.57
Rot. Bonds12

About (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one

(6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one (PubChem CID 163048963) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one.

Molecular Properties

Compound Name(6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one
PubChem CID163048963
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one
SMILESCC(C)=CCC(=O)[C@@H](C)CCC[C@]1(C)O[C@@H]1CC/C(=C\CO)CO
InChIInChI=1S/C20H34O4/c1-15(2)7-9-18(23)16(3)6-5-12-20(4)19(24-20)10-8-17(14-22)11-13-21/h7,11,16,19,21-22H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19+,20-/m0/s1
InChIKeyHAEAVKBVZVAUFR-JKYRMGHSSA-N
XLogP3.57
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one?
The IUPAC name of (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one (CID 163048963) is (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one.
What is the SMILES notation for (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one?
The canonical SMILES for (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one is CC(C)=CCC(=O)[C@@H](C)CCC[C@]1(C)O[C@@H]1CC/C(=C\CO)CO.
What is the InChIKey of (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one?
The InChIKey is HAEAVKBVZVAUFR-JKYRMGHSSA-N. The full InChI is InChI=1S/C20H34O4/c1-15(2)7-9-18(23)16(3)6-5-12-20(4)19(24-20)10-8-17(14-22)11-13-21/h7,11,16,19,21-22H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19+,20-/m0/s1.
What are the key properties of (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one?
(6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one has a molecular weight of 338.49 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one is sourced from PubChem (CID 163048963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).