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

C30H44S — CID 10433185

IUPAC7,18-ditert-butyl-20,21-dimethyl-3-thiatricyclo[14.3.1.15,9]henicosa-1(19),5,7,9(21),16(20),17-hexaene
SMILESCc1c2cc(C(C)(C)C)cc1CSCc1cc(C(C)(C)C)cc(c1C)CCCCCC2
InChIInChI=1S/C30H44S/c1-21-23-13-11-9-10-12-14-24-16-28(30(6,7)8)18-26(22(24)2)20-31-19-25(21)17-27(15-23)29(3,4)5/h15-18H,9-14,19-20H2,1-8H3
InChIKeyOEFMGASBWHODIU-UHFFFAOYSA-N
MW436.75 g/mol
LogP8.99
Rot. Bonds

About 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

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 (PubChem CID 10433185) has the molecular formula C30H44S and a molecular weight of 436.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,18-ditert-butyl-20,21-dimethyl-3-thiatricyclo[14.3.1.15,9]henicosa-1(19),5,7,9(21),16(20),17-hexaene
PubChem CID10433185
Molecular FormulaC30H44S
Molecular Weight436.75 g/mol
Exact Mass436.32
IUPAC Name7,18-ditert-butyl-20,21-dimethyl-3-thiatricyclo[14.3.1.15,9]henicosa-1(19),5,7,9(21),16(20),17-hexaene
SMILESCc1c2cc(C(C)(C)C)cc1CSCc1cc(C(C)(C)C)cc(c1C)CCCCCC2
InChIInChI=1S/C30H44S/c1-21-23-13-11-9-10-12-14-24-16-28(30(6,7)8)18-26(22(24)2)20-31-19-25(21)17-27(15-23)29(3,4)5/h15-18H,9-14,19-20H2,1-8H3
InChIKeyOEFMGASBWHODIU-UHFFFAOYSA-N
XLogP8.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 11193080
(24Z)-17,23-dimethoxy-24,25-dimethyl-20-thiatetracyclo[14.7.2.13,22.114,18]heptacosa-1,3(26),14(27),15,17,22,24-heptaene
CID 102076237
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2cc(C(C)(C)C)cc1CSCc1cc(C(C)(C)C)cc(c1C)CCCCCC2.
What is the InChIKey of 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?
The InChIKey is OEFMGASBWHODIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44S/c1-21-23-13-11-9-10-12-14-24-16-28(30(6,7)8)18-26(22(24)2)20-31-19-25(21)17-27(15-23)29(3,4)5/h15-18H,9-14,19-20H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 436.75 g/mol, XLogP of 8.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10433185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).