(2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one

C16H26O4 — CID 71546784

IUPAC(2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one
SMILESCCCCCCCCCC[C@@H]1O[C@]2(C=CC(=O)O2)[C@H]1O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-13-15(18)16(19-13)12-11-14(17)20-16/h11-13,15,18H,2-10H2,1H3/t13-,15-,16-/m0/s1
InChIKeyAEEYJFJPOLFDCE-BPUTZDHNSA-N
MW282.38 g/mol
LogP3.09
Rot. Bonds9

About (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one

(2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one (PubChem CID 71546784) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one.

Molecular Properties

Compound Name(2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one
PubChem CID71546784
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one
SMILESCCCCCCCCCC[C@@H]1O[C@]2(C=CC(=O)O2)[C@H]1O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-13-15(18)16(19-13)12-11-14(17)20-16/h11-13,15,18H,2-10H2,1H3/t13-,15-,16-/m0/s1
InChIKeyAEEYJFJPOLFDCE-BPUTZDHNSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one?
The IUPAC name of (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one (CID 71546784) is (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one.
What is the SMILES notation for (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one?
The canonical SMILES for (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one is CCCCCCCCCC[C@@H]1O[C@]2(C=CC(=O)O2)[C@H]1O.
What is the InChIKey of (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one?
The InChIKey is AEEYJFJPOLFDCE-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-13-15(18)16(19-13)12-11-14(17)20-16/h11-13,15,18H,2-10H2,1H3/t13-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one?
(2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one has a molecular weight of 282.38 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one is sourced from PubChem (CID 71546784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).