6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene

C28H40O2 — CID 101128479

IUPAC6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
SMILESCCOCc1c2cc(C(C)(C)C)cc1CCc1cc(C(C)(C)C)cc(c1OC)CC2
InChIInChI=1S/C28H40O2/c1-9-30-18-25-19-10-12-21-16-24(28(5,6)7)17-22(26(21)29-8)13-11-20(25)15-23(14-19)27(2,3)4/h14-17H,9-13,18H2,1-8H3
InChIKeyYWQHJZLITQGEKW-UHFFFAOYSA-N
MW408.63 g/mol
LogP6.71
Rot. Bonds4

About 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene

6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene (PubChem CID 101128479) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene.

Molecular Properties

Compound Name6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
PubChem CID101128479
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
SMILESCCOCc1c2cc(C(C)(C)C)cc1CCc1cc(C(C)(C)C)cc(c1OC)CC2
InChIInChI=1S/C28H40O2/c1-9-30-18-25-19-10-12-21-16-24(28(5,6)7)17-22(26(21)29-8)13-11-20(25)15-23(14-19)27(2,3)4/h14-17H,9-13,18H2,1-8H3
InChIKeyYWQHJZLITQGEKW-UHFFFAOYSA-N
XLogP6.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
ethoxyethane;molybdenum;tetrakis(oxygen(2-));bis(5,11,17,23-tetratert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diolate)
CID 139134007
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
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
8,17,26,35-tetratert-butyl-37,38,39,40-tetraethoxy-3,4,12,13,21,22,30,31-octaselenapentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(36),6,8,10(40),15,17,19(39),24(38),25,27,33(37),34-dodecaene
CID 132567880
12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
CID 10339292
6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene
CID 100928614
diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate
CID 10034467
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
(2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene
CID 102572261

Frequently Asked Questions

What is the IUPAC name of 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The IUPAC name of 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene (CID 101128479) is 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene.
What is the SMILES notation for 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The canonical SMILES for 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene is CCOCc1c2cc(C(C)(C)C)cc1CCc1cc(C(C)(C)C)cc(c1OC)CC2.
What is the InChIKey of 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The InChIKey is YWQHJZLITQGEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-9-30-18-25-19-10-12-21-16-24(28(5,6)7)17-22(26(21)29-8)13-11-20(25)15-23(14-19)27(2,3)4/h14-17H,9-13,18H2,1-8H3.
What are the key properties of 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene has a molecular weight of 408.63 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene is sourced from PubChem (CID 101128479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).