11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene

C28H40O4S2 — CID 4144467

IUPAC11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
SMILESCC(C)(C)c1ccc2c(c1)SCCOCCOc1ccc(C(C)(C)C)cc1SCCOCCO2
InChIInChI=1S/C28H40O4S2/c1-27(2,3)21-7-9-23-25(19-21)33-17-15-29-12-14-32-24-10-8-22(28(4,5)6)20-26(24)34-18-16-30-11-13-31-23/h7-10,19-20H,11-18H2,1-6H3
InChIKeyDJRSQTSMYDCCJA-UHFFFAOYSA-N
MW504.76 g/mol
LogP6.97
Rot. Bonds

About 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene

11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene (PubChem CID 4144467) has the molecular formula C28H40O4S2 and a molecular weight of 504.76 g/mol. Its IUPAC name is 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene.

Molecular Properties

Compound Name11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
PubChem CID4144467
Molecular FormulaC28H40O4S2
Molecular Weight504.76 g/mol
Exact Mass504.24
IUPAC Name11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
SMILESCC(C)(C)c1ccc2c(c1)SCCOCCOc1ccc(C(C)(C)C)cc1SCCOCCO2
InChIInChI=1S/C28H40O4S2/c1-27(2,3)21-7-9-23-25(19-21)33-17-15-29-12-14-32-24-10-8-22(28(4,5)6)20-26(24)34-18-16-30-11-13-31-23/h7-10,19-20H,11-18H2,1-6H3
InChIKeyDJRSQTSMYDCCJA-UHFFFAOYSA-N
XLogP6.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene with MolForge

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Related Compounds

4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
CID 5031765
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene;2,2-dimethylpropane
CID 43835335
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2,5,18,21-tetraoxa-8,15-dithiatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 132837663
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
CID 178137541
3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol
CID 10898154
6-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
CID 177284637
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,22,25,28-tetraoxa-6,12,30,36-tetrathiahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,9,11(38),13,15,17,31,33,35(37)-dodecaene
CID 11193790
15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne
CID 102329639
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185

Frequently Asked Questions

What is the IUPAC name of 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene?
The IUPAC name of 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene (CID 4144467) is 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene.
What is the SMILES notation for 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene?
The canonical SMILES for 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene is CC(C)(C)c1ccc2c(c1)SCCOCCOc1ccc(C(C)(C)C)cc1SCCOCCO2.
What is the InChIKey of 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene?
The InChIKey is DJRSQTSMYDCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4S2/c1-27(2,3)21-7-9-23-25(19-21)33-17-15-29-12-14-32-24-10-8-22(28(4,5)6)20-26(24)34-18-16-30-11-13-31-23/h7-10,19-20H,11-18H2,1-6H3.
What are the key properties of 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene?
11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene has a molecular weight of 504.76 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene is sourced from PubChem (CID 4144467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).