benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate

C26H27NO6S — CID 10184391

IUPACbenzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
SMILESC=CCOC1C[C@]12C(=O)N1[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@@H]12
InChIInChI=1S/C26H27NO6S/c1-4-15-32-19-16-26(19)23(29)27-21(25(2,3)34(30,31)24(26)27)22(28)33-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,19-21,24H,1,15-16H2,2-3H3/t19?,21-,24+,26+/m0/s1
InChIKeyDXCCCOTUUSUZOT-ZEFRWHJUSA-N
MW481.57 g/mol
LogP3.02
Rot. Bonds7

About benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate

benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate (PubChem CID 10184391) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
PubChem CID10184391
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Namebenzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
SMILESC=CCOC1C[C@]12C(=O)N1[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@@H]12
InChIInChI=1S/C26H27NO6S/c1-4-15-32-19-16-26(19)23(29)27-21(25(2,3)34(30,31)24(26)27)22(28)33-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,19-21,24H,1,15-16H2,2-3H3/t19?,21-,24+,26+/m0/s1
InChIKeyDXCCCOTUUSUZOT-ZEFRWHJUSA-N
XLogP3.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate with MolForge

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Related Compounds

benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
CID 11103114
benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53316467
benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11039312
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 10836965
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
benzhydryl (2S,5R)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91612168
benzhydryl (3S,7aR)-6-amino-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 155635623
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57097365

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate (CID 10184391) is benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate is C=CCOC1C[C@]12C(=O)N1[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@@H]12.
What is the InChIKey of benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate?
The InChIKey is DXCCCOTUUSUZOT-ZEFRWHJUSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-4-15-32-19-16-26(19)23(29)27-21(25(2,3)34(30,31)24(26)27)22(28)33-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,19-21,24H,1,15-16H2,2-3H3/t19?,21-,24+,26+/m0/s1.
What are the key properties of benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate?
benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 10184391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).