ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate

C28H46O6 — CID 54122775

IUPACethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCC(CC)C(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C28H46O6/c1-6-9-14-23(7-2)26(33-21(4)29)19-17-24-18-20-27(34-22(5)30)25(24)15-12-10-11-13-16-28(31)32-8-3/h17,19,23,25,27H,6-16,18,20H2,1-5H3/t23?,25-,27-/m1/s1
InChIKeyNOWRRJDFKMNXDK-APMJBHHHSA-N
MW478.67 g/mol
LogP6.82
Rot. Bonds16

About ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate

ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate (PubChem CID 54122775) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate
PubChem CID54122775
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Nameethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCC(CC)C(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C28H46O6/c1-6-9-14-23(7-2)26(33-21(4)29)19-17-24-18-20-27(34-22(5)30)25(24)15-12-10-11-13-16-28(31)32-8-3/h17,19,23,25,27H,6-16,18,20H2,1-5H3/t23?,25-,27-/m1/s1
InChIKeyNOWRRJDFKMNXDK-APMJBHHHSA-N
XLogP6.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 56.82
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 ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-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 ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate (CID 54122775) is ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate is CCCCC(CC)C(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate?
The InChIKey is NOWRRJDFKMNXDK-APMJBHHHSA-N. The full InChI is InChI=1S/C28H46O6/c1-6-9-14-23(7-2)26(33-21(4)29)19-17-24-18-20-27(34-22(5)30)25(24)15-12-10-11-13-16-28(31)32-8-3/h17,19,23,25,27H,6-16,18,20H2,1-5H3/t23?,25-,27-/m1/s1.
What are the key properties of ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate?
ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate has a molecular weight of 478.67 g/mol, XLogP of 6.82, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 54122775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).