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

C27H44O6 — CID 54110932

IUPACethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)C(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C27H44O6/c1-6-8-13-20(3)25(32-21(4)28)18-16-23-17-19-26(33-22(5)29)24(23)14-11-9-10-12-15-27(30)31-7-2/h16,18,20,24,26H,6-15,17,19H2,1-5H3/t20?,24-,26-/m1/s1
InChIKeyNHAQKBGQQXYDSX-JYHRCJKBSA-N
MW464.64 g/mol
LogP6.43
Rot. Bonds15

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

ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate (PubChem CID 54110932) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate
PubChem CID54110932
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Nameethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)C(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C27H44O6/c1-6-8-13-20(3)25(32-21(4)28)18-16-23-17-19-26(33-22(5)29)24(23)14-11-9-10-12-15-27(30)31-7-2/h16,18,20,24,26H,6-15,17,19H2,1-5H3/t20?,24-,26-/m1/s1
InChIKeyNHAQKBGQQXYDSX-JYHRCJKBSA-N
XLogP6.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 56.43
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate (CID 54110932) is ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate is CCCCC(C)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-methyloct-2-enylidene)cyclopentyl]heptanoate?
The InChIKey is NHAQKBGQQXYDSX-JYHRCJKBSA-N. The full InChI is InChI=1S/C27H44O6/c1-6-8-13-20(3)25(32-21(4)28)18-16-23-17-19-26(33-22(5)29)24(23)14-11-9-10-12-15-27(30)31-7-2/h16,18,20,24,26H,6-15,17,19H2,1-5H3/t20?,24-,26-/m1/s1.
What are the key properties of ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate?
ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate has a molecular weight of 464.64 g/mol, XLogP of 6.43, 15 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-methyloct-2-enylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 54110932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).