(E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one

C12H20O4 — CID 44559141

IUPAC(E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one
SMILESCCCC(=O)CC/C=C/[C@H](O)[C@@H]1O[C@H]1CO
InChIInChI=1S/C12H20O4/c1-2-5-9(14)6-3-4-7-10(15)12-11(8-13)16-12/h4,7,10-13,15H,2-3,5-6,8H2,1H3/b7-4+/t10-,11-,12-/m0/s1
InChIKeyPQVKXVOYEJFIAJ-VRJDWZKZSA-N
MW228.29 g/mol
LogP0.81
Rot. Bonds8

About (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one

(E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one (PubChem CID 44559141) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one.

Molecular Properties

Compound Name(E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one
PubChem CID44559141
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one
SMILESCCCC(=O)CC/C=C/[C@H](O)[C@@H]1O[C@H]1CO
InChIInChI=1S/C12H20O4/c1-2-5-9(14)6-3-4-7-10(15)12-11(8-13)16-12/h4,7,10-13,15H,2-3,5-6,8H2,1H3/b7-4+/t10-,11-,12-/m0/s1
InChIKeyPQVKXVOYEJFIAJ-VRJDWZKZSA-N
XLogP0.81
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.81
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 (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one?
The IUPAC name of (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one (CID 44559141) is (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one.
What is the SMILES notation for (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one?
The canonical SMILES for (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one is CCCC(=O)CC/C=C/[C@H](O)[C@@H]1O[C@H]1CO.
What is the InChIKey of (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one?
The InChIKey is PQVKXVOYEJFIAJ-VRJDWZKZSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-5-9(14)6-3-4-7-10(15)12-11(8-13)16-12/h4,7,10-13,15H,2-3,5-6,8H2,1H3/b7-4+/t10-,11-,12-/m0/s1.
What are the key properties of (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one?
(E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one has a molecular weight of 228.29 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one is sourced from PubChem (CID 44559141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).