(2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one

C16H26O4 — CID 71457895

IUPAC(2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one
SMILESCCCCCCCCCC[C@H](O)[C@@H]1O[C@]12C=CC(=O)O2
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-13(17)15-16(20-15)12-11-14(18)19-16/h11-13,15,17H,2-10H2,1H3/t13-,15-,16+/m0/s1
InChIKeyOVCKEBNEXYHPRC-CWRNSKLLSA-N
MW282.38 g/mol
LogP3.09
Rot. Bonds10

About (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one

(2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one (PubChem CID 71457895) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one.

Molecular Properties

Compound Name(2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one
PubChem CID71457895
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one
SMILESCCCCCCCCCC[C@H](O)[C@@H]1O[C@]12C=CC(=O)O2
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-13(17)15-16(20-15)12-11-14(18)19-16/h11-13,15,17H,2-10H2,1H3/t13-,15-,16+/m0/s1
InChIKeyOVCKEBNEXYHPRC-CWRNSKLLSA-N
XLogP3.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one?
The IUPAC name of (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one (CID 71457895) is (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one.
What is the SMILES notation for (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one?
The canonical SMILES for (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one is CCCCCCCCCC[C@H](O)[C@@H]1O[C@]12C=CC(=O)O2.
What is the InChIKey of (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one?
The InChIKey is OVCKEBNEXYHPRC-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-13(17)15-16(20-15)12-11-14(18)19-16/h11-13,15,17H,2-10H2,1H3/t13-,15-,16+/m0/s1.
What are the key properties of (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one?
(2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one has a molecular weight of 282.38 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1S)-1-hydroxyundecyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one is sourced from PubChem (CID 71457895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).