tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate

C36H53NO6SSn — CID 11251223

IUPACtert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1C(S(=O)(=O)c2ccccc2)[C@@H]2[C@H]3OC(c4ccccc4)O[C@H]3[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H26NO6S.3C4H9.Sn/c1-24(2,3)31-23(26)25-17-14-18(32(27,28)16-12-8-5-9-13-16)19(25)21-20(17)29-22(30-21)15-10-6-4-7-11-15;3*1-3-4-2;/h4-14,17-22H,1-3H3;3*1,3-4H2,2H3;/t17-,18?,19+,20-,21+,22?;;;;/m0..../s1
InChIKeyWBZUOLCOAOGRQV-LTAAFSBTSA-N
MW746.60 g/mol
LogP8.53
Rot. Bonds13

About tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate

tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate (PubChem CID 11251223) has the molecular formula C36H53NO6SSn and a molecular weight of 746.60 g/mol. Its IUPAC name is tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
PubChem CID11251223
Molecular FormulaC36H53NO6SSn
Molecular Weight746.60 g/mol
Exact Mass747.26
IUPAC Nametert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1C(S(=O)(=O)c2ccccc2)[C@@H]2[C@H]3OC(c4ccccc4)O[C@H]3[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H26NO6S.3C4H9.Sn/c1-24(2,3)31-23(26)25-17-14-18(32(27,28)16-12-8-5-9-13-16)19(25)21-20(17)29-22(30-21)15-10-6-4-7-11-15;3*1-3-4-2;/h4-14,17-22H,1-3H3;3*1,3-4H2,2H3;/t17-,18?,19+,20-,21+,22?;;;;/m0..../s1
InChIKeyWBZUOLCOAOGRQV-LTAAFSBTSA-N
XLogP8.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.60
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

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
tert-butyl (1'R,3'R,4S,4'S,5S,5'R,6'S)-3'-(benzenesulfonyl)-5',6'-dihydroxy-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
CID 101802560
tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
CID 166449213
tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
CID 10916858
methyl (1'R,3'S,4R,4'S,5R)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
CID 11352649
tert-butyl (1S,2S,6R,7S)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 11385841
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The IUPAC name of tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate (CID 11251223) is tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate is CCCC[Sn](CCCC)(CCCC)C1C(S(=O)(=O)c2ccccc2)[C@@H]2[C@H]3OC(c4ccccc4)O[C@H]3[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The InChIKey is WBZUOLCOAOGRQV-LTAAFSBTSA-N. The full InChI is InChI=1S/C24H26NO6S.3C4H9.Sn/c1-24(2,3)31-23(26)25-17-14-18(32(27,28)16-12-8-5-9-13-16)19(25)21-20(17)29-22(30-21)15-10-6-4-7-11-15;3*1-3-4-2;/h4-14,17-22H,1-3H3;3*1,3-4H2,2H3;/t17-,18?,19+,20-,21+,22?;;;;/m0..../s1.
What are the key properties of tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate has a molecular weight of 746.60 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate is sourced from PubChem (CID 11251223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).