2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate

C24H38O6 — CID 57118592

IUPAC2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate
SMILESCC(=O)OCC=C1CC[C@@H](OC(C)=O)C(C)(CCCC(C)C(=O)CC=C(C)C)OC1
InChIInChI=1S/C24H38O6/c1-17(2)9-11-22(27)18(3)8-7-14-24(6)23(30-20(5)26)12-10-21(16-29-24)13-15-28-19(4)25/h9,13,18,23H,7-8,10-12,14-16H2,1-6H3/t18?,23-,24?/m1/s1
InChIKeyJAQGMVZNBQCCQP-WHKWTHTOSA-N
MW422.56 g/mol
LogP4.71
Rot. Bonds10

About 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate

2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate (PubChem CID 57118592) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate.

Molecular Properties

Compound Name2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate
PubChem CID57118592
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate
SMILESCC(=O)OCC=C1CC[C@@H](OC(C)=O)C(C)(CCCC(C)C(=O)CC=C(C)C)OC1
InChIInChI=1S/C24H38O6/c1-17(2)9-11-22(27)18(3)8-7-14-24(6)23(30-20(5)26)12-10-21(16-29-24)13-15-28-19(4)25/h9,13,18,23H,7-8,10-12,14-16H2,1-6H3/t18?,23-,24?/m1/s1
InChIKeyJAQGMVZNBQCCQP-WHKWTHTOSA-N
XLogP4.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate?
The IUPAC name of 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate (CID 57118592) is 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate.
What is the SMILES notation for 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate?
The canonical SMILES for 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate is CC(=O)OCC=C1CC[C@@H](OC(C)=O)C(C)(CCCC(C)C(=O)CC=C(C)C)OC1.
What is the InChIKey of 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate?
The InChIKey is JAQGMVZNBQCCQP-WHKWTHTOSA-N. The full InChI is InChI=1S/C24H38O6/c1-17(2)9-11-22(27)18(3)8-7-14-24(6)23(30-20(5)26)12-10-21(16-29-24)13-15-28-19(4)25/h9,13,18,23H,7-8,10-12,14-16H2,1-6H3/t18?,23-,24?/m1/s1.
What are the key properties of 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate?
2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate has a molecular weight of 422.56 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-6-acetyloxy-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate is sourced from PubChem (CID 57118592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).