[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate

C24H40O5 — CID 16681371

IUPAC[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(/CCC[C@H](C)[C@H](O)CC=C(C)C)COC(C)=O
InChIInChI=1S/C24H40O5/c1-18(2)13-14-24(27)20(4)10-8-12-23(17-29-22(6)26)11-7-9-19(3)15-16-28-21(5)25/h11,13,15,20,24,27H,7-10,12,14,16-17H2,1-6H3/b19-15+,23-11-/t20-,24+/m0/s1
InChIKeyBZAVZICHJGLLNC-YNWBCAHYSA-N
MW408.58 g/mol
LogP5.29
Rot. Bonds14

About [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate

[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate (PubChem CID 16681371) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate.

Molecular Properties

Compound Name[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
PubChem CID16681371
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(/CCC[C@H](C)[C@H](O)CC=C(C)C)COC(C)=O
InChIInChI=1S/C24H40O5/c1-18(2)13-14-24(27)20(4)10-8-12-23(17-29-22(6)26)11-7-9-19(3)15-16-28-21(5)25/h11,13,15,20,24,27H,7-10,12,14,16-17H2,1-6H3/b19-15+,23-11-/t20-,24+/m0/s1
InChIKeyBZAVZICHJGLLNC-YNWBCAHYSA-N
XLogP5.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.29
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 [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate?
The IUPAC name of [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate (CID 16681371) is [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate.
What is the SMILES notation for [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate?
The canonical SMILES for [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(/CCC[C@H](C)[C@H](O)CC=C(C)C)COC(C)=O.
What is the InChIKey of [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate?
The InChIKey is BZAVZICHJGLLNC-YNWBCAHYSA-N. The full InChI is InChI=1S/C24H40O5/c1-18(2)13-14-24(27)20(4)10-8-12-23(17-29-22(6)26)11-7-9-19(3)15-16-28-21(5)25/h11,13,15,20,24,27H,7-10,12,14,16-17H2,1-6H3/b19-15+,23-11-/t20-,24+/m0/s1.
What are the key properties of [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate?
[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate has a molecular weight of 408.58 g/mol, XLogP of 5.29, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate is sourced from PubChem (CID 16681371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).