[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate

C21H26O7 — CID 162989884

IUPAC[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@H](C/C=C(\C)C#C[C@H]1OC1(C)C)OC(C)=O
InChIInChI=1S/C21H26O7/c1-14(8-10-20-21(5,6)28-20)7-9-19(27-17(4)24)18(13-26-16(3)23)11-12-25-15(2)22/h7,11-13,19-20H,9H2,1-6H3/b12-11+,14-7+,18-13-/t19-,20+/m0/s1
InChIKeyZPASDEJBHLWZLY-LGYZLACBSA-N
MW390.43 g/mol
LogP2.96
Rot. Bonds7

About [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate

[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate (PubChem CID 162989884) 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)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate.

Molecular Properties

Compound Name[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate
PubChem CID162989884
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@H](C/C=C(\C)C#C[C@H]1OC1(C)C)OC(C)=O
InChIInChI=1S/C21H26O7/c1-14(8-10-20-21(5,6)28-20)7-9-19(27-17(4)24)18(13-26-16(3)23)11-12-25-15(2)22/h7,11-13,19-20H,9H2,1-6H3/b12-11+,14-7+,18-13-/t19-,20+/m0/s1
InChIKeyZPASDEJBHLWZLY-LGYZLACBSA-N
XLogP2.96
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.96
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate?
The IUPAC name of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate (CID 162989884) is [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate.
What is the SMILES notation for [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate?
The canonical SMILES for [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate is CC(=O)O/C=C(/C=C/OC(C)=O)[C@H](C/C=C(\C)C#C[C@H]1OC1(C)C)OC(C)=O.
What is the InChIKey of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate?
The InChIKey is ZPASDEJBHLWZLY-LGYZLACBSA-N. The full InChI is InChI=1S/C21H26O7/c1-14(8-10-20-21(5,6)28-20)7-9-19(27-17(4)24)18(13-26-16(3)23)11-12-25-15(2)22/h7,11-13,19-20H,9H2,1-6H3/b12-11+,14-7+,18-13-/t19-,20+/m0/s1.
What are the key properties of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate?
[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate has a molecular weight of 390.43 g/mol, XLogP of 2.96, 7 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)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate is sourced from PubChem (CID 162989884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).