[(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

C23H30O9S2 — CID 102422026

IUPAC[(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](COC(c2ccccc2)c2ccccc2)OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C23H30O9S2/c1-23(2)30-19(16-29-33(3,24)25)22(31-23)20(32-34(4,26)27)15-28-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyGBPJHQSKEKOKDL-VWPQPMDRSA-N
MW514.62 g/mol
LogP2.63
Rot. Bonds11

About [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

[(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 102422026) has the molecular formula C23H30O9S2 and a molecular weight of 514.62 g/mol. Its IUPAC name is [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID102422026
Molecular FormulaC23H30O9S2
Molecular Weight514.62 g/mol
Exact Mass514.13
IUPAC Name[(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](COC(c2ccccc2)c2ccccc2)OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C23H30O9S2/c1-23(2)30-19(16-29-33(3,24)25)22(31-23)20(32-34(4,26)27)15-28-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyGBPJHQSKEKOKDL-VWPQPMDRSA-N
XLogP2.63
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 102422026) is [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC1(C)O[C@H]([C@@H](COC(c2ccccc2)c2ccccc2)OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O1.
What is the InChIKey of [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is GBPJHQSKEKOKDL-VWPQPMDRSA-N. The full InChI is InChI=1S/C23H30O9S2/c1-23(2)30-19(16-29-33(3,24)25)22(31-23)20(32-34(4,26)27)15-28-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3/t19-,20+,22-/m0/s1.
What are the key properties of [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 514.62 g/mol, XLogP of 2.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 102422026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).