(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

C36H28F6O2 — CID 139189669

IUPAC(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
SMILESCOc1ccc2c3c1-c1ccc(C(F)(F)F)cc1[C@]14CCCc5ccc(OC)c(c51)-c1ccc(C(F)(F)F)cc1[C@]34CCC2
InChIInChI=1S/C36H28F6O2/c1-43-27-13-7-19-5-3-15-33-26-18-22(36(40,41)42)10-12-24(26)30-28(44-2)14-8-20-6-4-16-34(33,32(20)30)25-17-21(35(37,38)39)9-11-23(25)29(27)31(19)33/h7-14,17-18H,3-6,15-16H2,1-2H3/t33-,34-/m1/s1
InChIKeyFOOURLJLZAIZNV-KKLWWLSJSA-N
MW606.61 g/mol
LogP9.65
Rot. Bonds2

About (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

(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 (PubChem CID 139189669) has the molecular formula C36H28F6O2 and a molecular weight of 606.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139189669
Molecular FormulaC36H28F6O2
Molecular Weight606.61 g/mol
Exact Mass606.20
IUPAC Name(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
SMILESCOc1ccc2c3c1-c1ccc(C(F)(F)F)cc1[C@]14CCCc5ccc(OC)c(c51)-c1ccc(C(F)(F)F)cc1[C@]34CCC2
InChIInChI=1S/C36H28F6O2/c1-43-27-13-7-19-5-3-15-33-26-18-22(36(40,41)42)10-12-24(26)30-28(44-2)14-8-20-6-4-16-34(33,32(20)30)25-17-21(35(37,38)39)9-11-23(25)29(27)31(19)33/h7-14,17-18H,3-6,15-16H2,1-2H3/t33-,34-/m1/s1
InChIKeyFOOURLJLZAIZNV-KKLWWLSJSA-N
XLogP9.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

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2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene
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4-[2-methoxy-5-(trifluoromethyl)phenyl]pyridin-2-amine
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CID 67968830
5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1-c1ccc(C(F)(F)F)cc1[C@]14CCCc5ccc(OC)c(c51)-c1ccc(C(F)(F)F)cc1[C@]34CCC2.
What is the InChIKey of (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?
The InChIKey is FOOURLJLZAIZNV-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H28F6O2/c1-43-27-13-7-19-5-3-15-33-26-18-22(36(40,41)42)10-12-24(26)30-28(44-2)14-8-20-6-4-16-34(33,32(20)30)25-17-21(35(37,38)39)9-11-23(25)29(27)31(19)33/h7-14,17-18H,3-6,15-16H2,1-2H3/t33-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 606.61 g/mol, XLogP of 9.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139189669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).