[(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate

C25H40O6 — CID 70513942

IUPAC[(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(=O)CC(C)=C(C)C)OC1
InChIInChI=1S/C25H40O6/c1-17(2)19(4)15-23(28)18(3)9-8-13-25(7)24(31-21(6)27)11-10-22(16-30-25)12-14-29-20(5)26/h12,18,24H,8-11,13-16H2,1-7H3/b22-12+/t18?,24-,25+/m1/s1
InChIKeyDTOOWKXDJQFIHB-JYAQTJBISA-N
MW436.59 g/mol
LogP5.10
Rot. Bonds10

About [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate

[(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate (PubChem CID 70513942) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate
PubChem CID70513942
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(=O)CC(C)=C(C)C)OC1
InChIInChI=1S/C25H40O6/c1-17(2)19(4)15-23(28)18(3)9-8-13-25(7)24(31-21(6)27)11-10-22(16-30-25)12-14-29-20(5)26/h12,18,24H,8-11,13-16H2,1-7H3/b22-12+/t18?,24-,25+/m1/s1
InChIKeyDTOOWKXDJQFIHB-JYAQTJBISA-N
XLogP5.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate (CID 70513942) is [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate is CC(=O)OC/C=C1\CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(=O)CC(C)=C(C)C)OC1.
What is the InChIKey of [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate?
The InChIKey is DTOOWKXDJQFIHB-JYAQTJBISA-N. The full InChI is InChI=1S/C25H40O6/c1-17(2)19(4)15-23(28)18(3)9-8-13-25(7)24(31-21(6)27)11-10-22(16-30-25)12-14-29-20(5)26/h12,18,24H,8-11,13-16H2,1-7H3/b22-12+/t18?,24-,25+/m1/s1.
What are the key properties of [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate?
[(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate has a molecular weight of 436.59 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate is sourced from PubChem (CID 70513942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).