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

C25H30O5 — CID 15249086

IUPAC7-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
SMILESCOc1cc2c(OC)c(c1)CC(=O)Cc1cc(C(C)(C)C)cc(c1OC)CC(=O)C2
InChIInChI=1S/C25H30O5/c1-25(2,3)19-7-15-9-20(26)11-17-13-22(28-4)14-18(24(17)30-6)12-21(27)10-16(8-19)23(15)29-5/h7-8,13-14H,9-12H2,1-6H3
InChIKeyBICHVHSOWOVNLG-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.03
Rot. Bonds3

About 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

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 (PubChem CID 15249086) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID15249086
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name7-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
SMILESCOc1cc2c(OC)c(c1)CC(=O)Cc1cc(C(C)(C)C)cc(c1OC)CC(=O)C2
InChIInChI=1S/C25H30O5/c1-25(2,3)19-7-15-9-20(26)11-17-13-22(28-4)14-18(24(17)30-6)12-21(27)10-16(8-19)23(15)29-5/h7-8,13-14H,9-12H2,1-6H3
InChIKeyBICHVHSOWOVNLG-UHFFFAOYSA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
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
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-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
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
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
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
2-[[5,11,17,23,29,35-hexatert-butyl-39,41-bis(carboxymethoxy)-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]oxy]acetic acid
CID 11159151
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
8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene
CID 122388984
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(OC)c(c1)CC(=O)Cc1cc(C(C)(C)C)cc(c1OC)CC(=O)C2.
What is the InChIKey of 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?
The InChIKey is BICHVHSOWOVNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-25(2,3)19-7-15-9-20(26)11-17-13-22(28-4)14-18(24(17)30-6)12-21(27)10-16(8-19)23(15)29-5/h7-8,13-14H,9-12H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 410.51 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15249086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).