3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate

C25H34O6 — CID 122379513

IUPAC3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate
SMILESC=C(C)[C@H]1C[C@@H](C(=O)OCCCC)[C@@H](c2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H34O6/c1-6-9-15-31-22(26)19-16-20(17(4)5)25(23(27)29-7-2,24(28)30-8-3)21(19)18-13-11-10-12-14-18/h10-14,19-21H,4,6-9,15-16H2,1-3,5H3/t19-,20-,21-/m1/s1
InChIKeyZTSNOJDEOKYMIV-NJDAHSKKSA-N
MW430.54 g/mol
LogP4.44
Rot. Bonds10

About 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate

3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate (PubChem CID 122379513) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate
PubChem CID122379513
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate
SMILESC=C(C)[C@H]1C[C@@H](C(=O)OCCCC)[C@@H](c2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H34O6/c1-6-9-15-31-22(26)19-16-20(17(4)5)25(23(27)29-7-2,24(28)30-8-3)21(19)18-13-11-10-12-14-18/h10-14,19-21H,4,6-9,15-16H2,1-3,5H3/t19-,20-,21-/m1/s1
InChIKeyZTSNOJDEOKYMIV-NJDAHSKKSA-N
XLogP4.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate 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 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate?
The IUPAC name of 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate (CID 122379513) is 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate is C=C(C)[C@H]1C[C@@H](C(=O)OCCCC)[C@@H](c2ccccc2)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate?
The InChIKey is ZTSNOJDEOKYMIV-NJDAHSKKSA-N. The full InChI is InChI=1S/C25H34O6/c1-6-9-15-31-22(26)19-16-20(17(4)5)25(23(27)29-7-2,24(28)30-8-3)21(19)18-13-11-10-12-14-18/h10-14,19-21H,4,6-9,15-16H2,1-3,5H3/t19-,20-,21-/m1/s1.
What are the key properties of 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate?
3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate has a molecular weight of 430.54 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 122379513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).