[(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate

C24H38O5 — CID 93061254

IUPAC[(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
SMILESC=C[C@@](C)(O)C[C@@H](/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H38O5/c1-9-24(8,27)16-23(29-21(7)26)15-19(5)14-22(28-20(6)25)13-18(4)12-10-11-17(2)3/h9,11,13,15,22-23,27H,1,10,12,14,16H2,2-8H3/b18-13+,19-15+/t22-,23-,24-/m1/s1
InChIKeyFRODFPSMCRXVNY-GKPGKSNJSA-N
MW406.56 g/mol
LogP5.21
Rot. Bonds12

About [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate

[(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate (PubChem CID 93061254) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate.

Molecular Properties

Compound Name[(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
PubChem CID93061254
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
SMILESC=C[C@@](C)(O)C[C@@H](/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H38O5/c1-9-24(8,27)16-23(29-21(7)26)15-19(5)14-22(28-20(6)25)13-18(4)12-10-11-17(2)3/h9,11,13,15,22-23,27H,1,10,12,14,16H2,2-8H3/b18-13+,19-15+/t22-,23-,24-/m1/s1
InChIKeyFRODFPSMCRXVNY-GKPGKSNJSA-N
XLogP5.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate?
The IUPAC name of [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate (CID 93061254) is [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate.
What is the SMILES notation for [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate?
The canonical SMILES for [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate is C=C[C@@](C)(O)C[C@@H](/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate?
The InChIKey is FRODFPSMCRXVNY-GKPGKSNJSA-N. The full InChI is InChI=1S/C24H38O5/c1-9-24(8,27)16-23(29-21(7)26)15-19(5)14-22(28-20(6)25)13-18(4)12-10-11-17(2)3/h9,11,13,15,22-23,27H,1,10,12,14,16H2,2-8H3/b18-13+,19-15+/t22-,23-,24-/m1/s1.
What are the key properties of [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate?
[(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate has a molecular weight of 406.56 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate is sourced from PubChem (CID 93061254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).