[(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate

C28H40O9 — CID 162892639

IUPAC[(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate
SMILESCC(=O)O/C=C(\COC(C)=O)CC(=O)C[C@H](C)CCC/C(C)=C/CCC(/C=C/OC(C)=O)=C\OC(C)=O
InChIInChI=1S/C28H40O9/c1-20(10-8-12-26(17-35-23(4)30)13-14-34-22(3)29)9-7-11-21(2)15-28(33)16-27(18-36-24(5)31)19-37-25(6)32/h10,13-14,17-18,21H,7-9,11-12,15-16,19H2,1-6H3/b14-13+,20-10+,26-17+,27-18-/t21-/m1/s1
InChIKeyDNBVGRJMDFFMNP-FSDLAAOCSA-N
MW520.62 g/mol
LogP5.40
Rot. Bonds17

About [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate

[(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate (PubChem CID 162892639) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate.

Molecular Properties

Compound Name[(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate
PubChem CID162892639
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name[(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate
SMILESCC(=O)O/C=C(\COC(C)=O)CC(=O)C[C@H](C)CCC/C(C)=C/CCC(/C=C/OC(C)=O)=C\OC(C)=O
InChIInChI=1S/C28H40O9/c1-20(10-8-12-26(17-35-23(4)30)13-14-34-22(3)29)9-7-11-21(2)15-28(33)16-27(18-36-24(5)31)19-37-25(6)32/h10,13-14,17-18,21H,7-9,11-12,15-16,19H2,1-6H3/b14-13+,20-10+,26-17+,27-18-/t21-/m1/s1
InChIKeyDNBVGRJMDFFMNP-FSDLAAOCSA-N
XLogP5.40
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate?
The IUPAC name of [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate (CID 162892639) is [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate.
What is the SMILES notation for [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate?
The canonical SMILES for [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate is CC(=O)O/C=C(\COC(C)=O)CC(=O)C[C@H](C)CCC/C(C)=C/CCC(/C=C/OC(C)=O)=C\OC(C)=O.
What is the InChIKey of [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate?
The InChIKey is DNBVGRJMDFFMNP-FSDLAAOCSA-N. The full InChI is InChI=1S/C28H40O9/c1-20(10-8-12-26(17-35-23(4)30)13-14-34-22(3)29)9-7-11-21(2)15-28(33)16-27(18-36-24(5)31)19-37-25(6)32/h10,13-14,17-18,21H,7-9,11-12,15-16,19H2,1-6H3/b14-13+,20-10+,26-17+,27-18-/t21-/m1/s1.
What are the key properties of [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate?
[(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate has a molecular weight of 520.62 g/mol, XLogP of 5.40, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate is sourced from PubChem (CID 162892639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).