methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate

C20H25NO6S — CID 73438653

IUPACmethyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]2(C)OO[C@]1(C)C1=C2CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H25NO6S/c1-13-6-8-14(9-7-13)28(23,24)21-10-15-16(11-21)20(4)18(2,17(22)25-5)12-19(15,3)26-27-20/h6-9H,10-12H2,1-5H3/t18-,19-,20+/m0/s1
InChIKeyATYBPKWHURRXMO-SLFFLAALSA-N
MW407.49 g/mol
LogP2.36
Rot. Bonds3

About methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate

methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate (PubChem CID 73438653) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
PubChem CID73438653
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Namemethyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]2(C)OO[C@]1(C)C1=C2CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H25NO6S/c1-13-6-8-14(9-7-13)28(23,24)21-10-15-16(11-21)20(4)18(2,17(22)25-5)12-19(15,3)26-27-20/h6-9H,10-12H2,1-5H3/t18-,19-,20+/m0/s1
InChIKeyATYBPKWHURRXMO-SLFFLAALSA-N
XLogP2.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate with MolForge

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Related Compounds

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dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
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methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
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CID 44829122
methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate?
The IUPAC name of methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate (CID 73438653) is methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate.
What is the SMILES notation for methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate?
The canonical SMILES for methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate is COC(=O)[C@]1(C)C[C@]2(C)OO[C@]1(C)C1=C2CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate?
The InChIKey is ATYBPKWHURRXMO-SLFFLAALSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-13-6-8-14(9-7-13)28(23,24)21-10-15-16(11-21)20(4)18(2,17(22)25-5)12-19(15,3)26-27-20/h6-9H,10-12H2,1-5H3/t18-,19-,20+/m0/s1.
What are the key properties of methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate?
methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate is sourced from PubChem (CID 73438653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).