[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate

C21H26O7 — CID 100938606

IUPAC[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@H](C/C=C(\C)C#CC(=O)C(C)C)OC(C)=O
InChIInChI=1S/C21H26O7/c1-14(2)20(25)9-7-15(3)8-10-21(28-18(6)24)19(13-27-17(5)23)11-12-26-16(4)22/h8,11-14,21H,10H2,1-6H3/b12-11+,15-8+,19-13-/t21-/m0/s1
InChIKeyXSDSKPQAQDNQEY-JDULWRHYSA-N
MW390.43 g/mol
LogP3.01
Rot. Bonds8

About [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate

[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate (PubChem CID 100938606) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate.

Molecular Properties

Compound Name[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate
PubChem CID100938606
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@H](C/C=C(\C)C#CC(=O)C(C)C)OC(C)=O
InChIInChI=1S/C21H26O7/c1-14(2)20(25)9-7-15(3)8-10-21(28-18(6)24)19(13-27-17(5)23)11-12-26-16(4)22/h8,11-14,21H,10H2,1-6H3/b12-11+,15-8+,19-13-/t21-/m0/s1
InChIKeyXSDSKPQAQDNQEY-JDULWRHYSA-N
XLogP3.01
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate?
The IUPAC name of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate (CID 100938606) is [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate.
What is the SMILES notation for [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate?
The canonical SMILES for [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate is CC(=O)O/C=C(/C=C/OC(C)=O)[C@H](C/C=C(\C)C#CC(=O)C(C)C)OC(C)=O.
What is the InChIKey of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate?
The InChIKey is XSDSKPQAQDNQEY-JDULWRHYSA-N. The full InChI is InChI=1S/C21H26O7/c1-14(2)20(25)9-7-15(3)8-10-21(28-18(6)24)19(13-27-17(5)23)11-12-26-16(4)22/h8,11-14,21H,10H2,1-6H3/b12-11+,15-8+,19-13-/t21-/m0/s1.
What are the key properties of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate?
[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate has a molecular weight of 390.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate is sourced from PubChem (CID 100938606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).