benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate

C30H27NO5S — CID 102458596

IUPACbenzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate
SMILESC=C1[C@@H]2C=C[C@]3(O2)[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@@]13C(=O)OCc1ccccc1
InChIInChI=1S/C30H27NO5S/c1-21-13-15-25(16-14-21)37(33,34)31-20-29(28(32)35-19-23-9-5-3-6-10-23)22(2)26-17-18-30(29,36-26)27(31)24-11-7-4-8-12-24/h3-18,26-27H,2,19-20H2,1H3/t26-,27-,29-,30-/m0/s1
InChIKeyOOAVRNNPQVEBFV-ZHTHUIBPSA-N
MW513.62 g/mol
LogP4.73
Rot. Bonds6

About benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate

benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate (PubChem CID 102458596) has the molecular formula C30H27NO5S and a molecular weight of 513.62 g/mol. Its IUPAC name is benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate
PubChem CID102458596
Molecular FormulaC30H27NO5S
Molecular Weight513.62 g/mol
Exact Mass513.16
IUPAC Namebenzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate
SMILESC=C1[C@@H]2C=C[C@]3(O2)[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@@]13C(=O)OCc1ccccc1
InChIInChI=1S/C30H27NO5S/c1-21-13-15-25(16-14-21)37(33,34)31-20-29(28(32)35-19-23-9-5-3-6-10-23)22(2)26-17-18-30(29,36-26)27(31)24-11-7-4-8-12-24/h3-18,26-27H,2,19-20H2,1H3/t26-,27-,29-,30-/m0/s1
InChIKeyOOAVRNNPQVEBFV-ZHTHUIBPSA-N
XLogP4.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate (CID 102458596) is benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate is C=C1[C@@H]2C=C[C@]3(O2)[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@@]13C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate?
The InChIKey is OOAVRNNPQVEBFV-ZHTHUIBPSA-N. The full InChI is InChI=1S/C30H27NO5S/c1-21-13-15-25(16-14-21)37(33,34)31-20-29(28(32)35-19-23-9-5-3-6-10-23)22(2)26-17-18-30(29,36-26)27(31)24-11-7-4-8-12-24/h3-18,26-27H,2,19-20H2,1H3/t26-,27-,29-,30-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate?
benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,7S)-6-methylidene-3-(4-methylphenyl)sulfonyl-2-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-5-carboxylate is sourced from PubChem (CID 102458596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).