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

C28H27NO6S — CID 102187972

IUPACmethyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
SMILESCOC(=O)N1[C@H]2CC[C@@H]1C1(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27NO6S/c1-33-27(30)29-22-17-18-23(29)28(26(22)36(31,32)21-15-9-4-10-16-21)34-24(19-11-5-2-6-12-19)25(35-28)20-13-7-3-8-14-20/h2-16,22-26H,17-18H2,1H3/t22-,23+,24+,25+,26+/m0/s1
InChIKeyRCFZRNMJBQVWNV-UDEADWOUSA-N
MW505.59 g/mol
LogP4.67
Rot. Bonds4

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

methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate (PubChem CID 102187972) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
PubChem CID102187972
Molecular FormulaC28H27NO6S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Namemethyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
SMILESCOC(=O)N1[C@H]2CC[C@@H]1C1(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27NO6S/c1-33-27(30)29-22-17-18-23(29)28(26(22)36(31,32)21-15-9-4-10-16-21)34-24(19-11-5-2-6-12-19)25(35-28)20-13-7-3-8-14-20/h2-16,22-26H,17-18H2,1H3/t22-,23+,24+,25+,26+/m0/s1
InChIKeyRCFZRNMJBQVWNV-UDEADWOUSA-N
XLogP4.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?
The IUPAC name of methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate (CID 102187972) is methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate.
What is the SMILES notation for methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?
The canonical SMILES for methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate is COC(=O)N1[C@H]2CC[C@@H]1C1(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?
The InChIKey is RCFZRNMJBQVWNV-UDEADWOUSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-33-27(30)29-22-17-18-23(29)28(26(22)36(31,32)21-15-9-4-10-16-21)34-24(19-11-5-2-6-12-19)25(35-28)20-13-7-3-8-14-20/h2-16,22-26H,17-18H2,1H3/t22-,23+,24+,25+,26+/m0/s1.
What are the key properties of methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?
methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,3'R,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate is sourced from PubChem (CID 102187972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).