methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate

C27H24O7 — CID 102258342

IUPACmethyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)[C@@]2(c3ccc(C(=O)OC)cc3)O[C@H](O)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C27H24O7/c1-32-25(30)19-10-8-18(9-11-19)24(29)27(21-14-12-20(13-15-21)26(31)33-2)22(16-23(28)34-27)17-6-4-3-5-7-17/h3-15,22-23,28H,16H2,1-2H3/t22-,23-,27-/m0/s1
InChIKeyLCEHUHVCYSTXII-WCYRKSIYSA-N
MW460.48 g/mol
LogP3.86
Rot. Bonds6

About methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate

methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate (PubChem CID 102258342) has the molecular formula C27H24O7 and a molecular weight of 460.48 g/mol. Its IUPAC name is methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate
PubChem CID102258342
Molecular FormulaC27H24O7
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Namemethyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)[C@@]2(c3ccc(C(=O)OC)cc3)O[C@H](O)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C27H24O7/c1-32-25(30)19-10-8-18(9-11-19)24(29)27(21-14-12-20(13-15-21)26(31)33-2)22(16-23(28)34-27)17-6-4-3-5-7-17/h3-15,22-23,28H,16H2,1-2H3/t22-,23-,27-/m0/s1
InChIKeyLCEHUHVCYSTXII-WCYRKSIYSA-N
XLogP3.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
CID 42604041
cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146198441
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
(4R,5R)-5-(4-fluorobenzoyl)-5-(4-fluorophenyl)-4-phenyloxolan-2-one
CID 102138938
anisole;methyl 4-methoxybenzoate
CID 158093995
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate
CID 102526827
(4R,5S)-5-benzoyl-4,5-diphenyloxolan-2-one
CID 101447740
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate
CID 102503525

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate?
The IUPAC name of methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate (CID 102258342) is methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate is COC(=O)c1ccc(C(=O)[C@@]2(c3ccc(C(=O)OC)cc3)O[C@H](O)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate?
The InChIKey is LCEHUHVCYSTXII-WCYRKSIYSA-N. The full InChI is InChI=1S/C27H24O7/c1-32-25(30)19-10-8-18(9-11-19)24(29)27(21-14-12-20(13-15-21)26(31)33-2)22(16-23(28)34-27)17-6-4-3-5-7-17/h3-15,22-23,28H,16H2,1-2H3/t22-,23-,27-/m0/s1.
What are the key properties of methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate?
methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate has a molecular weight of 460.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate is sourced from PubChem (CID 102258342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).