[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate

C24H38O6 — CID 162908539

IUPAC[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate
SMILESCC(=O)OCC=C(C)CCC=C(CCC=C(C)CCC(=O)C(C)(C)O)COC(C)=O
InChIInChI=1S/C24H38O6/c1-18(13-14-23(27)24(5,6)28)9-7-11-22(17-30-21(4)26)12-8-10-19(2)15-16-29-20(3)25/h9,12,15,28H,7-8,10-11,13-14,16-17H2,1-6H3
InChIKeyYPSGWPVFHZGFTP-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.61
Rot. Bonds14

About [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate

[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate (PubChem CID 162908539) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate.

Molecular Properties

Compound Name[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate
PubChem CID162908539
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate
SMILESCC(=O)OCC=C(C)CCC=C(CCC=C(C)CCC(=O)C(C)(C)O)COC(C)=O
InChIInChI=1S/C24H38O6/c1-18(13-14-23(27)24(5,6)28)9-7-11-22(17-30-21(4)26)12-8-10-19(2)15-16-29-20(3)25/h9,12,15,28H,7-8,10-11,13-14,16-17H2,1-6H3
InChIKeyYPSGWPVFHZGFTP-UHFFFAOYSA-N
XLogP4.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
(2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
CID 163184455
[(2E,5E)-2-(2-iodoethylidene)-6,10-dimethylundeca-5,9-dienyl] acetate
CID 170742837
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
(10-hydroxy-2,6,10-trimethyldodeca-2,6-dienyl) acetate
CID 173356213
10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid
CID 162907165
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
CID 118148188
3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate
CID 166505158
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858

Frequently Asked Questions

What is the IUPAC name of [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate?
The IUPAC name of [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate (CID 162908539) is [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate.
What is the SMILES notation for [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate?
The canonical SMILES for [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate is CC(=O)OCC=C(C)CCC=C(CCC=C(C)CCC(=O)C(C)(C)O)COC(C)=O.
What is the InChIKey of [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate?
The InChIKey is YPSGWPVFHZGFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-18(13-14-23(27)24(5,6)28)9-7-11-22(17-30-21(4)26)12-8-10-19(2)15-16-29-20(3)25/h9,12,15,28H,7-8,10-11,13-14,16-17H2,1-6H3.
What are the key properties of [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate?
[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate has a molecular weight of 422.56 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate is sourced from PubChem (CID 162908539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).