[(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

C29H39NO7S — CID 22210310

IUPAC[(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
SMILESCOc1ccc([C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C3C2CCC2(OCC(C)(C)CO2)C3CO)cc1OC
InChIInChI=1S/C29H39NO7S/c1-19-6-9-21(10-7-19)38(32,33)30-15-23(20-8-11-25(34-4)26(14-20)35-5)22-12-13-29(24(16-31)27(22)30)36-17-28(2,3)18-37-29/h6-11,14,22-24,27,31H,12-13,15-18H2,1-5H3/t22?,23-,24?,27?/m1/s1
InChIKeySGYYAIJDBKVHCP-KACNVIOASA-N
MW545.70 g/mol
LogP3.96
Rot. Bonds6

About [(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

[(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 (PubChem CID 22210310) has the molecular formula C29H39NO7S and a molecular weight of 545.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22210310
Molecular FormulaC29H39NO7S
Molecular Weight545.70 g/mol
Exact Mass545.24
IUPAC Name[(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
SMILESCOc1ccc([C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C3C2CCC2(OCC(C)(C)CO2)C3CO)cc1OC
InChIInChI=1S/C29H39NO7S/c1-19-6-9-21(10-7-19)38(32,33)30-15-23(20-8-11-25(34-4)26(14-20)35-5)22-12-13-29(24(16-31)27(22)30)36-17-28(2,3)18-37-29/h6-11,14,22-24,27,31H,12-13,15-18H2,1-5H3/t22?,23-,24?,27?/m1/s1
InChIKeySGYYAIJDBKVHCP-KACNVIOASA-N
XLogP3.96
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane
CID 102445277
(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole
CID 134960353
(1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane
CID 10717477
[(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate
CID 162411761
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 1093153
[5-methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81219261
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
4-(3-chloro-4-methoxyphenyl)sulfonyl-5-methyl-2-(4-methylphenyl)morpholine
CID 110369532
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C3C2CCC2(OCC(C)(C)CO2)C3CO)cc1OC.
What is the InChIKey of [(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?
The InChIKey is SGYYAIJDBKVHCP-KACNVIOASA-N. The full InChI is InChI=1S/C29H39NO7S/c1-19-6-9-21(10-7-19)38(32,33)30-15-23(20-8-11-25(34-4)26(14-20)35-5)22-12-13-29(24(16-31)27(22)30)36-17-28(2,3)18-37-29/h6-11,14,22-24,27,31H,12-13,15-18H2,1-5H3/t22?,23-,24?,27?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 545.70 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22210310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).