2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate

C40H35NO6S — CID 102101021

IUPAC2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate
SMILESCC1(C)S[C@H]2N(C(=O)[C@]23C(C(=O)OCc2ccccc2)=CC[C@@H]3C(=O)c2ccccc2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H35NO6S/c1-39(2)34(36(44)47-33(28-19-11-5-12-20-28)29-21-13-6-14-22-29)41-37(45)40(38(41)48-39)30(32(42)27-17-9-4-10-18-27)23-24-31(40)35(43)46-25-26-15-7-3-8-16-26/h3-22,24,30,33-34,38H,23,25H2,1-2H3/t30-,34+,38-,40+/m1/s1
InChIKeyMCSMGSYSTNWFEM-NQPYCKSISA-N
MW657.79 g/mol
LogP6.94
Rot. Bonds9

About 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate

2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate (PubChem CID 102101021) has the molecular formula C40H35NO6S and a molecular weight of 657.79 g/mol. Its IUPAC name is 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate
PubChem CID102101021
Molecular FormulaC40H35NO6S
Molecular Weight657.79 g/mol
Exact Mass657.22
IUPAC Name2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate
SMILESCC1(C)S[C@H]2N(C(=O)[C@]23C(C(=O)OCc2ccccc2)=CC[C@@H]3C(=O)c2ccccc2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H35NO6S/c1-39(2)34(36(44)47-33(28-19-11-5-12-20-28)29-21-13-6-14-22-29)41-37(45)40(38(41)48-39)30(32(42)27-17-9-4-10-18-27)23-24-31(40)35(43)46-25-26-15-7-3-8-16-26/h3-22,24,30,33-34,38H,23,25H2,1-2H3/t30-,34+,38-,40+/m1/s1
InChIKeyMCSMGSYSTNWFEM-NQPYCKSISA-N
XLogP6.94
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate with MolForge

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Related Compounds

sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate
CID 164612556
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
benzhydryl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334729
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate
CID 164619689
benzyl (2S,5R,6R)-6-bromo-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10960057
benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123
benzyl 6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12944433
benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587817
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

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate (CID 102101021) is 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate is CC1(C)S[C@H]2N(C(=O)[C@]23C(C(=O)OCc2ccccc2)=CC[C@@H]3C(=O)c2ccccc2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate?
The InChIKey is MCSMGSYSTNWFEM-NQPYCKSISA-N. The full InChI is InChI=1S/C40H35NO6S/c1-39(2)34(36(44)47-33(28-19-11-5-12-20-28)29-21-13-6-14-22-29)41-37(45)40(38(41)48-39)30(32(42)27-17-9-4-10-18-27)23-24-31(40)35(43)46-25-26-15-7-3-8-16-26/h3-22,24,30,33-34,38H,23,25H2,1-2H3/t30-,34+,38-,40+/m1/s1.
What are the key properties of 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate?
2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate has a molecular weight of 657.79 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate is sourced from PubChem (CID 102101021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).