tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate

C31H33NO8S — CID 53381309

IUPACtert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@H](O)[C@H](O)[C@H]1C1(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33NO8S/c1-30(2,3)40-29(35)32-22-23(33)24(34)27(32)31(28(22)41(36,37)21-17-11-6-12-18-21)38-25(19-13-7-4-8-14-19)26(39-31)20-15-9-5-10-16-20/h4-18,22-28,33-34H,1-3H3/t22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyPKSQBYCBPRPUOT-GFYXSNKXSA-N
MW579.67 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate

tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate (PubChem CID 53381309) has the molecular formula C31H33NO8S and a molecular weight of 579.67 g/mol. Its IUPAC name is tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
PubChem CID53381309
Molecular FormulaC31H33NO8S
Molecular Weight579.67 g/mol
Exact Mass579.19
IUPAC Nametert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@H](O)[C@H](O)[C@H]1C1(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33NO8S/c1-30(2,3)40-29(35)32-22-23(33)24(34)27(32)31(28(22)41(36,37)21-17-11-6-12-18-21)38-25(19-13-7-4-8-14-19)26(39-31)20-15-9-5-10-16-20/h4-18,22-28,33-34H,1-3H3/t22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyPKSQBYCBPRPUOT-GFYXSNKXSA-N
XLogP3.78
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.67
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?
The IUPAC name of tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate (CID 53381309) is tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate.
What is the SMILES notation for tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?
The canonical SMILES for tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2[C@H](O)[C@H](O)[C@H]1C1(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?
The InChIKey is PKSQBYCBPRPUOT-GFYXSNKXSA-N. The full InChI is InChI=1S/C31H33NO8S/c1-30(2,3)40-29(35)32-22-23(33)24(34)27(32)31(28(22)41(36,37)21-17-11-6-12-18-21)38-25(19-13-7-4-8-14-19)26(39-31)20-15-9-5-10-16-20/h4-18,22-28,33-34H,1-3H3/t22-,23+,24+,25-,26-,27+,28+/m1/s1.
What are the key properties of tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?
tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate has a molecular weight of 579.67 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1'S,3'S,4R,4'R,5R,5'S,6'R)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate is sourced from PubChem (CID 53381309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).