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

C20H34O5 — CID 163010813

IUPAC(E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
SMILESC[C@@H](CCC[C@]1(C)O[C@@H]1CC/C(=C\CO)CO)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C20H34O5/c1-15(17(23)9-12-19(2,3)24)6-5-11-20(4)18(25-20)8-7-16(14-22)10-13-21/h9-10,12,15,18,21-22,24H,5-8,11,13-14H2,1-4H3/b12-9+,16-10+/t15-,18+,20-/m0/s1
InChIKeyCUHIPCIJVLBOAS-OHSQXIOZSA-N
MW354.49 g/mol
LogP2.54
Rot. Bonds12

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

(E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one (PubChem CID 163010813) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one.

Molecular Properties

Compound Name(E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
PubChem CID163010813
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
SMILESC[C@@H](CCC[C@]1(C)O[C@@H]1CC/C(=C\CO)CO)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C20H34O5/c1-15(17(23)9-12-19(2,3)24)6-5-11-20(4)18(25-20)8-7-16(14-22)10-13-21/h9-10,12,15,18,21-22,24H,5-8,11,13-14H2,1-4H3/b12-9+,16-10+/t15-,18+,20-/m0/s1
InChIKeyCUHIPCIJVLBOAS-OHSQXIOZSA-N
XLogP2.54
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one?
The IUPAC name of (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one (CID 163010813) is (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one.
What is the SMILES notation for (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one?
The canonical SMILES for (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one is C[C@@H](CCC[C@]1(C)O[C@@H]1CC/C(=C\CO)CO)C(=O)/C=C/C(C)(C)O.
What is the InChIKey of (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one?
The InChIKey is CUHIPCIJVLBOAS-OHSQXIOZSA-N. The full InChI is InChI=1S/C20H34O5/c1-15(17(23)9-12-19(2,3)24)6-5-11-20(4)18(25-20)8-7-16(14-22)10-13-21/h9-10,12,15,18,21-22,24H,5-8,11,13-14H2,1-4H3/b12-9+,16-10+/t15-,18+,20-/m0/s1.
What are the key properties of (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one?
(E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one has a molecular weight of 354.49 g/mol, XLogP of 2.54, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one is sourced from PubChem (CID 163010813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).