benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate

C20H20O4 — CID 154715071

IUPACbenzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
SMILESC[C@]1(O)C(=O)C[C@@H](c2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20O4/c1-20(23)17(21)12-16(15-10-6-3-7-11-15)18(20)19(22)24-13-14-8-4-2-5-9-14/h2-11,16,18,23H,12-13H2,1H3/t16-,18+,20-/m0/s1
InChIKeyRRGSWVJVNXZNFA-HQRMLTQVSA-N
MW324.38 g/mol
LogP2.85
Rot. Bonds4

About benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate

benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate (PubChem CID 154715071) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
PubChem CID154715071
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namebenzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
SMILESC[C@]1(O)C(=O)C[C@@H](c2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20O4/c1-20(23)17(21)12-16(15-10-6-3-7-11-15)18(20)19(22)24-13-14-8-4-2-5-9-14/h2-11,16,18,23H,12-13H2,1H3/t16-,18+,20-/m0/s1
InChIKeyRRGSWVJVNXZNFA-HQRMLTQVSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Oxabicyclo(3.1.0)hexane-2-carboxylic acid, 1,5-dimethyl-3-methylene-4-oxo-, diphenylmethyl ester
CID 3040650
dibenzyl 2-[(1R)-3-oxocyclopentyl]propanedioate
CID 10970568
Dibenzyl 2-(3-oxocyclopentyl)propanedioate
CID 85350468
(Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 46862982
2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 66690440
7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 66690839
3-(Benzyloxy)-lubiprostone
CID 89503269
(3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione
CID 163676238
Propanedioic acid, [(1S)-3-oxocyclopentyl]-, bis(phenylmethyl) ester
CID 12038066
Dimethyl 2,5-diketo-3,4-diphenyl-3-methoxyhexanedioate
CID 14069669
(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814477
(5S,8S,9S)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814612

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate?
The IUPAC name of benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate (CID 154715071) is benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate?
The canonical SMILES for benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate is C[C@]1(O)C(=O)C[C@@H](c2ccccc2)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate?
The InChIKey is RRGSWVJVNXZNFA-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H20O4/c1-20(23)17(21)12-16(15-10-6-3-7-11-15)18(20)19(22)24-13-14-8-4-2-5-9-14/h2-11,16,18,23H,12-13H2,1H3/t16-,18+,20-/m0/s1.
What are the key properties of benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate?
benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 154715071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).