decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate

C25H38O6 — CID 44587241

IUPACdecyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCCCCCCCCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C25H38O6/c1-2-3-4-5-6-7-8-9-16-29-23(28)18-22-17-21(27)19-25(30-22)15-14-24(31-25)12-10-20(26)11-13-24/h10-13,21-22,27H,2-9,14-19H2,1H3/t21-,22+,25-/m0/s1
InChIKeyCTXOKHRRGGEYEW-FBLLAGFSSA-N
MW434.57 g/mol
LogP4.54
Rot. Bonds11

About decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate

decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (PubChem CID 44587241) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
PubChem CID44587241
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Namedecyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCCCCCCCCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C25H38O6/c1-2-3-4-5-6-7-8-9-16-29-23(28)18-22-17-21(27)19-25(30-22)15-14-24(31-25)12-10-20(26)11-13-24/h10-13,21-22,27H,2-9,14-19H2,1H3/t21-,22+,25-/m0/s1
InChIKeyCTXOKHRRGGEYEW-FBLLAGFSSA-N
XLogP4.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The IUPAC name of decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (CID 44587241) is decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.
What is the SMILES notation for decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The canonical SMILES for decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is CCCCCCCCCCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The InChIKey is CTXOKHRRGGEYEW-FBLLAGFSSA-N. The full InChI is InChI=1S/C25H38O6/c1-2-3-4-5-6-7-8-9-16-29-23(28)18-22-17-21(27)19-25(30-22)15-14-24(31-25)12-10-20(26)11-13-24/h10-13,21-22,27H,2-9,14-19H2,1H3/t21-,22+,25-/m0/s1.
What are the key properties of decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate has a molecular weight of 434.57 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is sourced from PubChem (CID 44587241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).