methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate

C18H23NO6S — CID 10861848

IUPACmethyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3OC(C)(C)O[C@@H]23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO6S/c1-10-5-7-11(8-6-10)26(21,22)19-13-9-12(14(19)17(20)23-4)15-16(13)25-18(2,3)24-15/h5-8,12-16H,9H2,1-4H3/t12-,13-,14-,15-,16+/m0/s1
InChIKeyIICAWQGJUXNVHC-UVPYHEFZSA-N
MW381.45 g/mol
LogP1.45
Rot. Bonds3

About methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate

methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate (PubChem CID 10861848) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
PubChem CID10861848
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Namemethyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3OC(C)(C)O[C@@H]23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO6S/c1-10-5-7-11(8-6-10)26(21,22)19-13-9-12(14(19)17(20)23-4)15-16(13)25-18(2,3)24-15/h5-8,12-16H,9H2,1-4H3/t12-,13-,14-,15-,16+/m0/s1
InChIKeyIICAWQGJUXNVHC-UVPYHEFZSA-N
XLogP1.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
The IUPAC name of methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate (CID 10861848) is methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate.
What is the SMILES notation for methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
The canonical SMILES for methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3OC(C)(C)O[C@@H]23)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
The InChIKey is IICAWQGJUXNVHC-UVPYHEFZSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-10-5-7-11(8-6-10)26(21,22)19-13-9-12(14(19)17(20)23-4)15-16(13)25-18(2,3)24-15/h5-8,12-16H,9H2,1-4H3/t12-,13-,14-,15-,16+/m0/s1.
What are the key properties of methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate is sourced from PubChem (CID 10861848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).