dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate

C26H32O5 — CID 102590748

IUPACdipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate
SMILESCc1ccc([C@@H]2C[C@](O)(C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H32O5/c1-16(2)30-24(27)23-22(20-9-7-6-8-10-20)21(19-13-11-18(5)12-14-19)15-26(23,29)25(28)31-17(3)4/h6-14,16-17,21-23,29H,15H2,1-5H3/t21-,22+,23+,26+/m0/s1
InChIKeyIZBBBHITHSRDJJ-NZCWTCFWSA-N
MW424.54 g/mol
LogP4.52
Rot. Bonds6

About dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate

dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate (PubChem CID 102590748) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate
PubChem CID102590748
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Namedipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate
SMILESCc1ccc([C@@H]2C[C@](O)(C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H32O5/c1-16(2)30-24(27)23-22(20-9-7-6-8-10-20)21(19-13-11-18(5)12-14-19)15-26(23,29)25(28)31-17(3)4/h6-14,16-17,21-23,29H,15H2,1-5H3/t21-,22+,23+,26+/m0/s1
InChIKeyIZBBBHITHSRDJJ-NZCWTCFWSA-N
XLogP4.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate with MolForge

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Related Compounds

2-Hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid
CID 171391405
Methyl 2-(3-hydroxy-5-oxo-4-phenyl-tetrahydrofuran-2-yl)-2-phenyl-acetate
CID 86576531
diethyl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 10945833
diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate
CID 163497071
diethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate
CID 163497072
(2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioic acid
CID 175270993
2-[2-(3-Fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid
CID 175270997
Flurbiprofen Impurity 133
CID 175270998
dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate
CID 175751406
2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioic acid
CID 175751407
9-((9H-fluoren-9-yl)methyl) 1-methyl (S,E)-2-hydroxy-2-((1R,2S)-1-hydroxy-2-methylbutyl)-6-methylenenon-3-enedioate
CID 11730706
Propan-2-yl 1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 73806872

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate (CID 102590748) is dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate is Cc1ccc([C@@H]2C[C@](O)(C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate?
The InChIKey is IZBBBHITHSRDJJ-NZCWTCFWSA-N. The full InChI is InChI=1S/C26H32O5/c1-16(2)30-24(27)23-22(20-9-7-6-8-10-20)21(19-13-11-18(5)12-14-19)15-26(23,29)25(28)31-17(3)4/h6-14,16-17,21-23,29H,15H2,1-5H3/t21-,22+,23+,26+/m0/s1.
What are the key properties of dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate?
dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate has a molecular weight of 424.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 102590748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).