7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene

C26H36O2S2 — CID 12707941

IUPAC7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
SMILESCOc1c2cc(C(C)(C)C)cc1CSCc1cc(C(C)(C)C)cc(c1OC)CSC2
InChIInChI=1S/C26H36O2S2/c1-25(2,3)21-9-17-13-29-15-19-11-22(26(4,5)6)12-20(24(19)28-8)16-30-14-18(10-21)23(17)27-7/h9-12H,13-16H2,1-8H3
InChIKeyOKOKHOGERKPTDO-UHFFFAOYSA-N
MW444.71 g/mol
LogP7.48
Rot. Bonds2

About 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene

7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene (PubChem CID 12707941) has the molecular formula C26H36O2S2 and a molecular weight of 444.71 g/mol. Its IUPAC name is 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene.

Molecular Properties

Compound Name7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
PubChem CID12707941
Molecular FormulaC26H36O2S2
Molecular Weight444.71 g/mol
Exact Mass444.22
IUPAC Name7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
SMILESCOc1c2cc(C(C)(C)C)cc1CSCc1cc(C(C)(C)C)cc(c1OC)CSC2
InChIInChI=1S/C26H36O2S2/c1-25(2,3)21-9-17-13-29-15-19-11-22(26(4,5)6)12-20(24(19)28-8)16-30-14-18(10-21)23(17)27-7/h9-12H,13-16H2,1-8H3
InChIKeyOKOKHOGERKPTDO-UHFFFAOYSA-N
XLogP7.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene with MolForge

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Related Compounds

5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 14932368
9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene
CID 11570146
6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene
CID 15320227
5,13,19,27-tetratert-butyl-29,30,31,32-tetramethoxypentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene
CID 10676603
5,11,17,23,29,35,41,47-octatert-butyl-50,52,53,54,55,56-hexamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,51-diol
CID 10748996
5,11,17,23,29,35,41,47-octatert-butyl-53,54,55,56-tetramethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,50,51,52-tetrol
CID 10102968
7,15,23-tritert-butyl-25,26,27-tris(phenylmethoxy)-3,11,19-trithiatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
CID 102372939
5,11,17,23-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene
CID 101076218
7-tert-butyl-15,17,18-trimethoxytricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene-3,11-dione
CID 15249086
7,18-ditert-butyl-20,21-dimethyl-3-thiatricyclo[14.3.1.15,9]henicosa-1(19),5,7,9(21),16(20),17-hexaene
CID 10433185
18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
CID 11289650

Frequently Asked Questions

What is the IUPAC name of 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
The IUPAC name of 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene (CID 12707941) is 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene.
What is the SMILES notation for 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
The canonical SMILES for 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene is COc1c2cc(C(C)(C)C)cc1CSCc1cc(C(C)(C)C)cc(c1OC)CSC2.
What is the InChIKey of 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
The InChIKey is OKOKHOGERKPTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2S2/c1-25(2,3)21-9-17-13-29-15-19-11-22(26(4,5)6)12-20(24(19)28-8)16-30-14-18(10-21)23(17)27-7/h9-12H,13-16H2,1-8H3.
What are the key properties of 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene has a molecular weight of 444.71 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene is sourced from PubChem (CID 12707941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).