(1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane

C23H27NO5S — CID 10717477

IUPAC(1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane
SMILESCOc1ccc([C@]23CCC[C@H]2[C@@H]2CN(S(=O)(=O)c4ccc(C)cc4)[C@H]3O2)cc1OC
InChIInChI=1S/C23H27NO5S/c1-15-6-9-17(10-7-15)30(25,26)24-14-21-18-5-4-12-23(18,22(24)29-21)16-8-11-19(27-2)20(13-16)28-3/h6-11,13,18,21-22H,4-5,12,14H2,1-3H3/t18-,21-,22-,23+/m0/s1
InChIKeyLPEFDFXOPZQQAC-FDTGPBLFSA-N
MW429.54 g/mol
LogP3.48
Rot. Bonds5

About (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane

(1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane (PubChem CID 10717477) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane
PubChem CID10717477
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name(1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane
SMILESCOc1ccc([C@]23CCC[C@H]2[C@@H]2CN(S(=O)(=O)c4ccc(C)cc4)[C@H]3O2)cc1OC
InChIInChI=1S/C23H27NO5S/c1-15-6-9-17(10-7-15)30(25,26)24-14-21-18-5-4-12-23(18,22(24)29-21)16-8-11-19(27-2)20(13-16)28-3/h6-11,13,18,21-22H,4-5,12,14H2,1-3H3/t18-,21-,22-,23+/m0/s1
InChIKeyLPEFDFXOPZQQAC-FDTGPBLFSA-N
XLogP3.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole
CID 134960353
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol
CID 10694561
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
2-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3144172
[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 10411343
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
[(3'S)-3'-(3,4-dimethoxyphenyl)-5,5-dimethyl-1'-(4-methylphenyl)sulfonylspiro[1,3-dioxane-2,6'-3,3a,4,5,7,7a-hexahydro-2H-indole]-7'-yl]methanol
CID 22210310
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111374
2-(5-bromo-2-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3785998

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane (CID 10717477) is (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane is COc1ccc([C@]23CCC[C@H]2[C@@H]2CN(S(=O)(=O)c4ccc(C)cc4)[C@H]3O2)cc1OC.
What is the InChIKey of (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane?
The InChIKey is LPEFDFXOPZQQAC-FDTGPBLFSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-15-6-9-17(10-7-15)30(25,26)24-14-21-18-5-4-12-23(18,22(24)29-21)16-8-11-19(27-2)20(13-16)28-3/h6-11,13,18,21-22H,4-5,12,14H2,1-3H3/t18-,21-,22-,23+/m0/s1.
What are the key properties of (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane?
(1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane has a molecular weight of 429.54 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 10717477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).