methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

C46H52N4O12S2 — CID 54661162

About methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (PubChem CID 54661162) has the molecular formula C46H52N4O12S2 and a molecular weight of 917.07 g/mol. Its IUPAC name is methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
• PubChem CID: 54661162
• Molecular Formula: C46H52N4O12S2
• Molecular Weight: 917.07 g/mol
• Exact Mass: 916.30
• IUPAC Name: methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
• SMILES: C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1
• InChI: InChI=1S/2C23H26N2O6S/c2*1-4-6-15-9-10-18-21-20(23(28)31-3)17(13-26)19(12-24(18)22(15)27)25(21)32(29,30)16-8-5-7-14(2)11-16/h2*4-11,17,19-21,26H,12-13H2,1-3H3/b6-4+;6-4-/t2*17-,19-,20+,21+/m11/s1
• InChIKey: OPJCSXFNIRQLBQ-WICKTZIJSA-N
• XLogP: 3.43
• TPSA: 211.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.07
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?

The IUPAC name of methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (CID 54661162) is methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.

What is the SMILES notation for methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?

The canonical SMILES for methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1.

What is the InChIKey of methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?

The InChIKey is OPJCSXFNIRQLBQ-WICKTZIJSA-N. The full InChI is InChI=1S/2C23H26N2O6S/c2*1-4-6-15-9-10-18-21-20(23(28)31-3)17(13-26)19(12-24(18)22(15)27)25(21)32(29,30)16-8-5-7-14(2)11-16/h2*4-11,17,19-21,26H,12-13H2,1-3H3/b6-4+;6-4-/t2*17-,19-,20+,21+/m11/s1.

What are the key properties of methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?

methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate has a molecular weight of 917.07 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is sourced from PubChem (CID 54661162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).