[5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate

C40H54N2O7SSi — CID 135053769

IUPAC[5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate
SMILESCOc1c(/C=C2\NC(=O)C3C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C2N3Cc2ccccc2)cc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1C
InChIInChI=1S/C40H54N2O7SSi/c1-25(2)51(26(3)4,27(5)6)48-24-32-21-35-40(43)41-34(37(32)42(35)23-30-14-12-11-13-15-30)20-31-22-36(39(47-10)29(8)38(31)46-9)49-50(44,45)33-18-16-28(7)17-19-33/h11-20,22,25-27,32,35,37H,21,23-24H2,1-10H3,(H,41,43)/b34-20-/t32-,35?,37?/m0/s1
InChIKeyLRKHEMMBZGSCIB-GGZHXHJJSA-N
MW735.03 g/mol
LogP8.01
Rot. Bonds14

About [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate

[5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate (PubChem CID 135053769) has the molecular formula C40H54N2O7SSi and a molecular weight of 735.03 g/mol. Its IUPAC name is [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate
PubChem CID135053769
Molecular FormulaC40H54N2O7SSi
Molecular Weight735.03 g/mol
Exact Mass734.34
IUPAC Name[5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate
SMILESCOc1c(/C=C2\NC(=O)C3C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C2N3Cc2ccccc2)cc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1C
InChIInChI=1S/C40H54N2O7SSi/c1-25(2)51(26(3)4,27(5)6)48-24-32-21-35-40(43)41-34(37(32)42(35)23-30-14-12-11-13-15-30)20-31-22-36(39(47-10)29(8)38(31)46-9)49-50(44,45)33-18-16-28(7)17-19-33/h11-20,22,25-27,32,35,37H,21,23-24H2,1-10H3,(H,41,43)/b34-20-/t32-,35?,37?/m0/s1
InChIKeyLRKHEMMBZGSCIB-GGZHXHJJSA-N
XLogP8.01
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.03
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate (CID 135053769) is [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate is COc1c(/C=C2\NC(=O)C3C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C2N3Cc2ccccc2)cc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1C.
What is the InChIKey of [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate?
The InChIKey is LRKHEMMBZGSCIB-GGZHXHJJSA-N. The full InChI is InChI=1S/C40H54N2O7SSi/c1-25(2)51(26(3)4,27(5)6)48-24-32-21-35-40(43)41-34(37(32)42(35)23-30-14-12-11-13-15-30)20-31-22-36(39(47-10)29(8)38(31)46-9)49-50(44,45)33-18-16-28(7)17-19-33/h11-20,22,25-27,32,35,37H,21,23-24H2,1-10H3,(H,41,43)/b34-20-/t32-,35?,37?/m0/s1.
What are the key properties of [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate?
[5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate has a molecular weight of 735.03 g/mol, XLogP of 8.01, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-[(7R)-8-benzyl-4-oxo-7-[tri(propan-2-yl)silyloxymethyl]-3,8-diazabicyclo[3.2.1]octan-2-ylidene]methyl]-2,4-dimethoxy-3-methylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135053769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).