dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate

C22H22O6 — CID 122202127

IUPACdimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate
SMILESCOC(=O)C(C[C@@H]1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1)C(=O)OC
InChIInChI=1S/C22H22O6/c1-26-20(23)17(21(24)27-2)13-16-18(14-9-5-3-6-10-14)19(28-22(16)25)15-11-7-4-8-12-15/h3-12,16-19H,13H2,1-2H3/t16-,18+,19+/m0/s1
InChIKeyJIIXRRHKLOHUTM-QXAKKESOSA-N
MW382.41 g/mol
LogP3.04
Rot. Bonds6

About dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate

dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate (PubChem CID 122202127) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate
PubChem CID122202127
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Namedimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate
SMILESCOC(=O)C(C[C@@H]1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1)C(=O)OC
InChIInChI=1S/C22H22O6/c1-26-20(23)17(21(24)27-2)13-16-18(14-9-5-3-6-10-14)19(28-22(16)25)15-11-7-4-8-12-15/h3-12,16-19H,13H2,1-2H3/t16-,18+,19+/m0/s1
InChIKeyJIIXRRHKLOHUTM-QXAKKESOSA-N
XLogP3.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-3-(2-methylbutyl)-4,5-diphenyloxolan-2-one
CID 15305341
methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate
CID 70643586
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
(3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one
CID 72725128
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate
CID 23465604
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363
dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate
CID 15151593
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate (CID 122202127) is dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate is COC(=O)C(C[C@@H]1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate?
The InChIKey is JIIXRRHKLOHUTM-QXAKKESOSA-N. The full InChI is InChI=1S/C22H22O6/c1-26-20(23)17(21(24)27-2)13-16-18(14-9-5-3-6-10-14)19(28-22(16)25)15-11-7-4-8-12-15/h3-12,16-19H,13H2,1-2H3/t16-,18+,19+/m0/s1.
What are the key properties of dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate?
dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate has a molecular weight of 382.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate is sourced from PubChem (CID 122202127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).