[(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate

C28H37NO7S2 — CID 10793041

IUPAC[(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@]1(C2)OC[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C28H37NO7S2/c1-26(2)24-14-15-27(26,28(16-24)34-19-25(36-28)20-35-37(3,30)31)21-38(32,33)29(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-13,24-25H,14-21H2,1-3H3/t24-,25+,27+,28+/m0/s1
InChIKeyVGEDNYNGKYJPFX-PAVXMLEDSA-N
MW563.74 g/mol
LogP3.93
Rot. Bonds10

About [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate

[(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate (PubChem CID 10793041) has the molecular formula C28H37NO7S2 and a molecular weight of 563.74 g/mol. Its IUPAC name is [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
PubChem CID10793041
Molecular FormulaC28H37NO7S2
Molecular Weight563.74 g/mol
Exact Mass563.20
IUPAC Name[(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@]1(C2)OC[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C28H37NO7S2/c1-26(2)24-14-15-27(26,28(16-24)34-19-25(36-28)20-35-37(3,30)31)21-38(32,33)29(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-13,24-25H,14-21H2,1-3H3/t24-,25+,27+,28+/m0/s1
InChIKeyVGEDNYNGKYJPFX-PAVXMLEDSA-N
XLogP3.93
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate with MolForge

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Related Compounds

N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide
CID 18654637
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enoate
CID 10005442
N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 10070358
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
CID 10073955
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate
CID 10817686
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium
CID 10817687
N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 11799109
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
CID 102017238
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate
CID 102305019

Frequently Asked Questions

What is the IUPAC name of [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate?
The IUPAC name of [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate (CID 10793041) is [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate?
The canonical SMILES for [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@]1(C2)OC[C@H](COS(C)(=O)=O)O1.
What is the InChIKey of [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate?
The InChIKey is VGEDNYNGKYJPFX-PAVXMLEDSA-N. The full InChI is InChI=1S/C28H37NO7S2/c1-26(2)24-14-15-27(26,28(16-24)34-19-25(36-28)20-35-37(3,30)31)21-38(32,33)29(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-13,24-25H,14-21H2,1-3H3/t24-,25+,27+,28+/m0/s1.
What are the key properties of [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate?
[(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate has a molecular weight of 563.74 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate is sourced from PubChem (CID 10793041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).