(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide

C28H36N4O4S — CID 163244444

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
SMILESCOCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)NCc2cccc(c2)S1(=O)=O
InChIInChI=1S/C28H36N4O4S/c1-19-9-7-10-20(2)26(19)24-14-25-31-27(30-24)32(18-35-6)37(33,34)23-12-8-11-21(13-23)16-29-22(17-36-25)15-28(3,4)5/h7-14,22,29H,15-18H2,1-6H3/t22-/m1/s1
InChIKeyOWDCFAUROMGAAX-JOCHJYFZSA-N
MW524.69 g/mol
LogP4.85
Rot. Bonds4

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide (PubChem CID 163244444) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
PubChem CID163244444
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
SMILESCOCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)NCc2cccc(c2)S1(=O)=O
InChIInChI=1S/C28H36N4O4S/c1-19-9-7-10-20(2)26(19)24-14-25-31-27(30-24)32(18-35-6)37(33,34)23-12-8-11-21(13-23)16-29-22(17-36-25)15-28(3,4)5/h7-14,22,29H,15-18H2,1-6H3/t22-/m1/s1
InChIKeyOWDCFAUROMGAAX-JOCHJYFZSA-N
XLogP4.85
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide (CID 163244444) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide is COCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)NCc2cccc(c2)S1(=O)=O.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The InChIKey is OWDCFAUROMGAAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-19-9-7-10-20(2)26(19)24-14-25-31-27(30-24)32(18-35-6)37(33,34)23-12-8-11-21(13-23)16-29-22(17-36-25)15-28(3,4)5/h7-14,22,29H,15-18H2,1-6H3/t22-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide has a molecular weight of 524.69 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide is sourced from PubChem (CID 163244444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).