8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol

C28H27F3O3 — CID 67968830

IUPAC8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol
SMILESCOc1cc2c(O)cc3c(c2c2c1OCC2)-c1ccc(C(F)(F)F)cc1C31CCCCCCC1
InChIInChI=1S/C28H27F3O3/c1-33-23-14-19-22(32)15-21-25(24(19)18-9-12-34-26(18)23)17-8-7-16(28(29,30)31)13-20(17)27(21)10-5-3-2-4-6-11-27/h7-8,13-15,32H,2-6,9-12H2,1H3
InChIKeySBJJOGYMTNOCEL-UHFFFAOYSA-N
MW468.52 g/mol
LogP7.52
Rot. Bonds1

About 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol

8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol (PubChem CID 67968830) has the molecular formula C28H27F3O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol.

Molecular Properties

Compound Name8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol
PubChem CID67968830
Molecular FormulaC28H27F3O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol
SMILESCOc1cc2c(O)cc3c(c2c2c1OCC2)-c1ccc(C(F)(F)F)cc1C31CCCCCCC1
InChIInChI=1S/C28H27F3O3/c1-33-23-14-19-22(32)15-21-25(24(19)18-9-12-34-26(18)23)17-8-7-16(28(29,30)31)13-20(17)27(21)10-5-3-2-4-6-11-27/h7-8,13-15,32H,2-6,9-12H2,1H3
InChIKeySBJJOGYMTNOCEL-UHFFFAOYSA-N
XLogP7.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol with MolForge

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Related Compounds

8-methoxy-13,13-bis(4-methoxyphenyl)spiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,1'-cyclooctane]
CID 67968893
15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol
CID 67968853
(1R,16R)-9,24-dimethoxy-4,19-bis(trifluoromethyl)octacyclo[21.7.1.18,12.01,16.02,7.017,22.027,31.016,32]dotriaconta-2(7),3,5,8,10,12(32),17(22),18,20,23,25,27(31)-dodecaene
CID 139189669
CID 164811307
CID 164811307
2,3-dimethoxy-7-(trifluoromethyl)benzo[c]fluorene-5,7-diol
CID 67228250
2-[2-fluoro-5-(trifluoromethyl)phenyl]oxan-2-ol
CID 171366647
8-methoxy-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-one
CID 135373615
10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 59720333
13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol
CID 67968869
[1-[2-methoxy-5-(trifluoromethyl)phenyl]cyclobutyl]methanamine
CID 117401404
8-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxy-2,2-dimethyl-9-phenyl-1H-benzo[e][1]benzofuran-6-ol
CID 67968913
2'-tert-butylspiro[cyclohexane-1,9'-fluorene]
CID 168798514

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol?
The IUPAC name of 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol (CID 67968830) is 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol.
What is the SMILES notation for 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol?
The canonical SMILES for 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol is COc1cc2c(O)cc3c(c2c2c1OCC2)-c1ccc(C(F)(F)F)cc1C31CCCCCCC1.
What is the InChIKey of 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol?
The InChIKey is SBJJOGYMTNOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O3/c1-33-23-14-19-22(32)15-21-25(24(19)18-9-12-34-26(18)23)17-8-7-16(28(29,30)31)13-20(17)27(21)10-5-3-2-4-6-11-27/h7-8,13-15,32H,2-6,9-12H2,1H3.
What are the key properties of 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol?
8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol has a molecular weight of 468.52 g/mol, XLogP of 7.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-17-(trifluoromethyl)spiro[6-oxapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,7,9,11,15(20),16,18-octaene-14,1'-cyclooctane]-11-ol is sourced from PubChem (CID 67968830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).