[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

C33H38O10S — CID 118050226

IUPAC[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESCOC(C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C33H38O10S/c1-38-30(39-2)20-28-27(22-44(36,37)26-17-11-6-12-18-26)31(40-3)29(43-28)19-25(42-33(35)24-15-9-5-10-16-24)21-41-32(34)23-13-7-4-8-14-23/h4-18,25,27-31H,19-22H2,1-3H3/t25-,27-,28-,29+,31+/m0/s1
InChIKeyWDMDDPIPMXXFRI-GTDTWWOTSA-N
MW626.72 g/mol
LogP4.34
Rot. Bonds15

About [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 118050226) has the molecular formula C33H38O10S and a molecular weight of 626.72 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID118050226
Molecular FormulaC33H38O10S
Molecular Weight626.72 g/mol
Exact Mass626.22
IUPAC Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESCOC(C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C33H38O10S/c1-38-30(39-2)20-28-27(22-44(36,37)26-17-11-6-12-18-26)31(40-3)29(43-28)19-25(42-33(35)24-15-9-5-10-16-24)21-41-32(34)23-13-7-4-8-14-23/h4-18,25,27-31H,19-22H2,1-3H3/t25-,27-,28-,29+,31+/m0/s1
InChIKeyWDMDDPIPMXXFRI-GTDTWWOTSA-N
XLogP4.34
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.72
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 118050226) is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is COC(C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OC.
What is the InChIKey of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is WDMDDPIPMXXFRI-GTDTWWOTSA-N. The full InChI is InChI=1S/C33H38O10S/c1-38-30(39-2)20-28-27(22-44(36,37)26-17-11-6-12-18-26)31(40-3)29(43-28)19-25(42-33(35)24-15-9-5-10-16-24)21-41-32(34)23-13-7-4-8-14-23/h4-18,25,27-31H,19-22H2,1-3H3/t25-,27-,28-,29+,31+/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 626.72 g/mol, XLogP of 4.34, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 118050226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).