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

C25H29BrO5 — CID 53235984

IUPACdipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@H](c2ccccc2)C[C@]1(O)C(=O)OC(C)C
InChIInChI=1S/C25H29BrO5/c1-15(2)30-23(27)22-21(18-10-12-19(26)13-11-18)20(17-8-6-5-7-9-17)14-25(22,29)24(28)31-16(3)4/h5-13,15-16,20-22,29H,14H2,1-4H3/t20-,21+,22+,25+/m0/s1
InChIKeyZOTXURGYQCRLBY-IYXIZZNPSA-N
MW489.41 g/mol
LogP4.97
Rot. Bonds6

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

dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate (PubChem CID 53235984) has the molecular formula C25H29BrO5 and a molecular weight of 489.41 g/mol. Its IUPAC name is dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate
PubChem CID53235984
Molecular FormulaC25H29BrO5
Molecular Weight489.41 g/mol
Exact Mass488.12
IUPAC Namedipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@H](c2ccccc2)C[C@]1(O)C(=O)OC(C)C
InChIInChI=1S/C25H29BrO5/c1-15(2)30-23(27)22-21(18-10-12-19(26)13-11-18)20(17-8-6-5-7-9-17)14-25(22,29)24(28)31-16(3)4/h5-13,15-16,20-22,29H,14H2,1-4H3/t20-,21+,22+,25+/m0/s1
InChIKeyZOTXURGYQCRLBY-IYXIZZNPSA-N
XLogP4.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dipropan-2-yl 2-(acetyloxymethyl)-4-(4-bromophenyl)cyclopentane-1,1-dicarboxylate
CID 101524357
dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3,4-diphenylcyclopentane-1,2-dicarboxylate
CID 102590745
ethyl (2S,3S)-3-bromo-2-hydroxy-2-[(3R)-5-methyl-2-oxo-3H-furan-3-yl]-4-phenylbutanoate
CID 132489851
(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
CID 139038198
(3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
CID 139038199
ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
CID 139038200
ethyl (3aR,5S,6S,6aR)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
CID 139038201
methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 139043053
(2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 58075972
(2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid
CID 58075981
Diethyl 3-benzyl-2-hydroxy-2-phenethylsuccinate
CID 66648766
(3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid
CID 68027194

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate (CID 53235984) is dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate is CC(C)OC(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@H](c2ccccc2)C[C@]1(O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate?
The InChIKey is ZOTXURGYQCRLBY-IYXIZZNPSA-N. The full InChI is InChI=1S/C25H29BrO5/c1-15(2)30-23(27)22-21(18-10-12-19(26)13-11-18)20(17-8-6-5-7-9-17)14-25(22,29)24(28)31-16(3)4/h5-13,15-16,20-22,29H,14H2,1-4H3/t20-,21+,22+,25+/m0/s1.
What are the key properties of dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate?
dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate has a molecular weight of 489.41 g/mol, XLogP of 4.97, 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)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 53235984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).