tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate

C30H47NO6S — CID 11135404

About tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate

tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate (PubChem CID 11135404) has the molecular formula C30H47NO6S and a molecular weight of 549.77 g/mol. Its IUPAC name is tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate
• PubChem CID: 11135404
• Molecular Formula: C30H47NO6S
• Molecular Weight: 549.77 g/mol
• Exact Mass: 549.31
• IUPAC Name: tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate
• SMILES: CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](CC13OC[C@@](Cc1ccccc1)(C(=O)OC(C)(C)C)O3)C2(C)C
• InChI: InChI=1S/C30H47NO6S/c1-21(2)31(22(3)4)38(33,34)20-29-16-15-24(27(29,8)9)18-30(29)35-19-28(37-30,25(32)36-26(5,6)7)17-23-13-11-10-12-14-23/h10-14,21-22,24H,15-20H2,1-9H3/t24-,28+,29+,30?/m1/s1
• InChIKey: URRVFXALPAPKPF-KHYBTIFKSA-N
• XLogP: 5.33
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.77
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate?

The IUPAC name of tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate (CID 11135404) is tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate.

What is the SMILES notation for tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate?

The canonical SMILES for tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate is CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](CC13OC[C@@](Cc1ccccc1)(C(=O)OC(C)(C)C)O3)C2(C)C.

What is the InChIKey of tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate?

The InChIKey is URRVFXALPAPKPF-KHYBTIFKSA-N. The full InChI is InChI=1S/C30H47NO6S/c1-21(2)31(22(3)4)38(33,34)20-29-16-15-24(27(29,8)9)18-30(29)35-19-28(37-30,25(32)36-26(5,6)7)17-23-13-11-10-12-14-23/h10-14,21-22,24H,15-20H2,1-9H3/t24-,28+,29+,30?/m1/s1.

What are the key properties of tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate?

tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate has a molecular weight of 549.77 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1'S,4S,4'R)-4-benzyl-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-carboxylate is sourced from PubChem (CID 11135404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).