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

C26H40O6 — CID 149260503

IUPACdecyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1CC(CO)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C26H40O6/c1-2-3-4-5-6-7-8-9-16-30-24(29)18-23-17-21(20-27)19-26(31-23)15-14-25(32-26)12-10-22(28)11-13-25/h10-13,21,23,27H,2-9,14-20H2,1H3/t21?,23?,26-/m0/s1
InChIKeyXPDGWTGYYPZWGF-KXUMESBHSA-N
MW448.60 g/mol
LogP4.79
Rot. Bonds12

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

decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (PubChem CID 149260503) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
PubChem CID149260503
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Namedecyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1CC(CO)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C26H40O6/c1-2-3-4-5-6-7-8-9-16-30-24(29)18-23-17-21(20-27)19-26(31-23)15-14-25(32-26)12-10-22(28)11-13-25/h10-13,21,23,27H,2-9,14-20H2,1H3/t21?,23?,26-/m0/s1
InChIKeyXPDGWTGYYPZWGF-KXUMESBHSA-N
XLogP4.79
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.79
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-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The IUPAC name of decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (CID 149260503) is decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.
What is the SMILES notation for decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The canonical SMILES for decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is CCCCCCCCCCOC(=O)CC1CC(CO)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The InChIKey is XPDGWTGYYPZWGF-KXUMESBHSA-N. The full InChI is InChI=1S/C26H40O6/c1-2-3-4-5-6-7-8-9-16-30-24(29)18-23-17-21(20-27)19-26(31-23)15-14-25(32-26)12-10-22(28)11-13-25/h10-13,21,23,27H,2-9,14-20H2,1H3/t21?,23?,26-/m0/s1.
What are the key properties of decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate has a molecular weight of 448.60 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[(6S)-2-(hydroxymethyl)-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is sourced from PubChem (CID 149260503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).