6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C125H106F10O15 — CID 159186745

IUPAC6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCC1(C)OCC(COc2cccc3c2CCc2cc(Cc4ccc(F)cc4F)ccc2C3=O)O1.COc1cccc2c1CCc1cc(Cc3ccc(F)cc3F)ccc1C2=O.O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2c(O)cccc21.O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2c(OC3CCOCC3)cccc21.O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2c(OCC(O)CO)cccc21
InChIInChI=1S/C28H26F2O4.C27H24F2O3.C25H22F2O4.C23H18F2O2.C22H16F2O2/c1-28(2)33-16-21(34-28)15-32-26-5-3-4-24-23(26)11-8-18-12-17(6-10-22(18)27(24)31)13-19-7-9-20(29)14-25(19)30;28-20-7-5-19(25(29)16-20)15-17-4-8-22-18(14-17)6-9-23-24(27(22)30)2-1-3-26(23)32-21-10-12-31-13-11-21;26-18-7-5-17(23(27)12-18)11-15-4-8-20-16(10-15)6-9-21-22(25(20)30)2-1-3-24(21)31-14-19(29)13-28;1-27-22-4-2-3-20-19(22)10-7-15-11-14(5-9-18(15)23(20)26)12-16-6-8-17(24)13-21(16)25;23-16-7-5-15(20(24)12-16)11-13-4-8-17-14(10-13)6-9-18-19(22(17)26)2-1-3-21(18)25/h3-7,9-10,12,14,21H,8,11,13,15-16H2,1-2H3;1-5,7-8,14,16,21H,6,9-13,15H2;1-5,7-8,10,12,19,28-29H,6,9,11,13-14H2;2-6,8-9,11,13H,7,10,12H2,1H3;1-5,7-8,10,12,25H,6,9,11H2
InChIKeyKNOWJCYWLNTKSJ-UHFFFAOYSA-N
MW2038.19 g/mol
LogP23.96
Rot. Bonds20

About 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 159186745) has the molecular formula C125H106F10O15 and a molecular weight of 2038.19 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID159186745
Molecular FormulaC125H106F10O15
Molecular Weight2038.19 g/mol
Exact Mass2036.74
IUPAC Name6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCC1(C)OCC(COc2cccc3c2CCc2cc(Cc4ccc(F)cc4F)ccc2C3=O)O1.COc1cccc2c1CCc1cc(Cc3ccc(F)cc3F)ccc1C2=O.O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2c(O)cccc21.O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2c(OC3CCOCC3)cccc21.O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2c(OCC(O)CO)cccc21
InChIInChI=1S/C28H26F2O4.C27H24F2O3.C25H22F2O4.C23H18F2O2.C22H16F2O2/c1-28(2)33-16-21(34-28)15-32-26-5-3-4-24-23(26)11-8-18-12-17(6-10-22(18)27(24)31)13-19-7-9-20(29)14-25(19)30;28-20-7-5-19(25(29)16-20)15-17-4-8-22-18(14-17)6-9-23-24(27(22)30)2-1-3-26(23)32-21-10-12-31-13-11-21;26-18-7-5-17(23(27)12-18)11-15-4-8-20-16(10-15)6-9-21-22(25(20)30)2-1-3-24(21)31-14-19(29)13-28;1-27-22-4-2-3-20-19(22)10-7-15-11-14(5-9-18(15)23(20)26)12-16-6-8-17(24)13-21(16)25;23-16-7-5-15(20(24)12-16)11-13-4-8-17-14(10-13)6-9-18-19(22(17)26)2-1-3-21(18)25/h3-7,9-10,12,14,21H,8,11,13,15-16H2,1-2H3;1-5,7-8,14,16,21H,6,9-13,15H2;1-5,7-8,10,12,19,28-29H,6,9,11,13-14H2;2-6,8-9,11,13H,7,10,12H2,1H3;1-5,7-8,10,12,25H,6,9,11H2
InChIKeyKNOWJCYWLNTKSJ-UHFFFAOYSA-N
XLogP23.96
TPSA210.65 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002038.19
LogP ≤ 523.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 159186745) is 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is CC1(C)OCC(COc2cccc3c2CCc2cc(Cc4ccc(F)cc4F)ccc2C3=O)O1.COc1cccc2c1CCc1cc(Cc3ccc(F)cc3F)ccc1C2=O.O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2c(O)cccc21.O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2c(OC3CCOCC3)cccc21.O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2c(OCC(O)CO)cccc21.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is KNOWJCYWLNTKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2O4.C27H24F2O3.C25H22F2O4.C23H18F2O2.C22H16F2O2/c1-28(2)33-16-21(34-28)15-32-26-5-3-4-24-23(26)11-8-18-12-17(6-10-22(18)27(24)31)13-19-7-9-20(29)14-25(19)30;28-20-7-5-19(25(29)16-20)15-17-4-8-22-18(14-17)6-9-23-24(27(22)30)2-1-3-26(23)32-21-10-12-31-13-11-21;26-18-7-5-17(23(27)12-18)11-15-4-8-20-16(10-15)6-9-21-22(25(20)30)2-1-3-24(21)31-14-19(29)13-28;1-27-22-4-2-3-20-19(22)10-7-15-11-14(5-9-18(15)23(20)26)12-16-6-8-17(24)13-21(16)25;23-16-7-5-15(20(24)12-16)11-13-4-8-17-14(10-13)6-9-18-19(22(17)26)2-1-3-21(18)25/h3-7,9-10,12,14,21H,8,11,13,15-16H2,1-2H3;1-5,7-8,14,16,21H,6,9-13,15H2;1-5,7-8,10,12,19,28-29H,6,9,11,13-14H2;2-6,8-9,11,13H,7,10,12H2,1H3;1-5,7-8,10,12,25H,6,9,11H2.
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 2038.19 g/mol, XLogP of 23.96, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methyl]-12-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;6-[(2,4-difluorophenyl)methyl]-12-(oxan-4-yloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 159186745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).