[(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone

C34H30O5 — CID 11455144

IUPAC[(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone
SMILESCCO[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@]1(O)c1ccccc1
InChIInChI=1S/C34H30O5/c1-2-39-33-28(31(36)24-17-9-4-10-18-24)27(30(35)23-15-7-3-8-16-23)29(32(37)25-19-11-5-12-20-25)34(33,38)26-21-13-6-14-22-26/h3-22,27-29,33,38H,2H2,1H3/t27-,28+,29-,33-,34+/m1/s1
InChIKeyWKPXNYYVVYWNCO-SSZRAVJVSA-N
MW518.61 g/mol
LogP5.79
Rot. Bonds9

About [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone

[(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone (PubChem CID 11455144) has the molecular formula C34H30O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone
PubChem CID11455144
Molecular FormulaC34H30O5
Molecular Weight518.61 g/mol
Exact Mass518.21
IUPAC Name[(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone
SMILESCCO[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@]1(O)c1ccccc1
InChIInChI=1S/C34H30O5/c1-2-39-33-28(31(36)24-17-9-4-10-18-24)27(30(35)23-15-7-3-8-16-23)29(32(37)25-19-11-5-12-20-25)34(33,38)26-21-13-6-14-22-26/h3-22,27-29,33,38H,2H2,1H3/t27-,28+,29-,33-,34+/m1/s1
InChIKeyWKPXNYYVVYWNCO-SSZRAVJVSA-N
XLogP5.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone?
The IUPAC name of [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone (CID 11455144) is [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone?
The canonical SMILES for [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone is CCO[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@]1(O)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone?
The InChIKey is WKPXNYYVVYWNCO-SSZRAVJVSA-N. The full InChI is InChI=1S/C34H30O5/c1-2-39-33-28(31(36)24-17-9-4-10-18-24)27(30(35)23-15-7-3-8-16-23)29(32(37)25-19-11-5-12-20-25)34(33,38)26-21-13-6-14-22-26/h3-22,27-29,33,38H,2H2,1H3/t27-,28+,29-,33-,34+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone?
[(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone has a molecular weight of 518.61 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone is sourced from PubChem (CID 11455144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).