methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate

C25H40O6 — CID 54080299

IUPACmethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCCC(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H40O6/c1-5-6-9-12-22(30-19(2)26)17-15-21-16-18-24(31-20(3)27)23(21)13-10-7-8-11-14-25(28)29-4/h15,17,23-24H,5-14,16,18H2,1-4H3/t23-,24-/m1/s1
InChIKeyMMQAFPBOIKEAHH-DNQXCXABSA-N
MW436.59 g/mol
LogP5.80
Rot. Bonds14

About methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate

methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate (PubChem CID 54080299) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate
PubChem CID54080299
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Namemethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCCC(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H40O6/c1-5-6-9-12-22(30-19(2)26)17-15-21-16-18-24(31-20(3)27)23(21)13-10-7-8-11-14-25(28)29-4/h15,17,23-24H,5-14,16,18H2,1-4H3/t23-,24-/m1/s1
InChIKeyMMQAFPBOIKEAHH-DNQXCXABSA-N
XLogP5.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate 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 methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate (CID 54080299) is methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate is CCCCCC(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate?
The InChIKey is MMQAFPBOIKEAHH-DNQXCXABSA-N. The full InChI is InChI=1S/C25H40O6/c1-5-6-9-12-22(30-19(2)26)17-15-21-16-18-24(31-20(3)27)23(21)13-10-7-8-11-14-25(28)29-4/h15,17,23-24H,5-14,16,18H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate?
methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate has a molecular weight of 436.59 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 54080299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).