3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one

C84H66O8 — CID 159321083

IUPAC3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
SMILESCC(C)(C)c1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.CC(C)Cc1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.CCCCc1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.O=C1C=Cc2c(-c3ccc4ccccc4c3)oc3cccc1c23
InChIInChI=1S/C21H12O2.3C21H18O2/c22-18-11-10-17-20-16(18)6-3-7-19(20)23-21(17)15-9-8-13-4-1-2-5-14(13)12-15;1-21(2,3)14-9-7-13(8-10-14)20-16-11-12-17(22)15-5-4-6-18(23-20)19(15)16;1-13(2)12-14-6-8-15(9-7-14)21-17-10-11-18(22)16-4-3-5-19(23-21)20(16)17;1-2-3-5-14-8-10-15(11-9-14)21-17-12-13-18(22)16-6-4-7-19(23-21)20(16)17/h1-12H;4-12H,1-3H3;3-11,13H,12H2,1-2H3;4,6-13H,2-3,5H2,1H3
InChIKeyLDTQTVLXYIUUHC-UHFFFAOYSA-N
MW1203.44 g/mol
LogP22.23
Rot. Bonds9

About 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one

3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one (PubChem CID 159321083) has the molecular formula C84H66O8 and a molecular weight of 1203.44 g/mol. Its IUPAC name is 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one.

Molecular Properties

Compound Name3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
PubChem CID159321083
Molecular FormulaC84H66O8
Molecular Weight1203.44 g/mol
Exact Mass1202.48
IUPAC Name3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
SMILESCC(C)(C)c1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.CC(C)Cc1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.CCCCc1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.O=C1C=Cc2c(-c3ccc4ccccc4c3)oc3cccc1c23
InChIInChI=1S/C21H12O2.3C21H18O2/c22-18-11-10-17-20-16(18)6-3-7-19(20)23-21(17)15-9-8-13-4-1-2-5-14(13)12-15;1-21(2,3)14-9-7-13(8-10-14)20-16-11-12-17(22)15-5-4-6-18(23-20)19(15)16;1-13(2)12-14-6-8-15(9-7-14)21-17-10-11-18(22)16-4-3-5-19(23-21)20(16)17;1-2-3-5-14-8-10-15(11-9-14)21-17-12-13-18(22)16-6-4-7-19(23-21)20(16)17/h1-12H;4-12H,1-3H3;3-11,13H,12H2,1-2H3;4,6-13H,2-3,5H2,1H3
InChIKeyLDTQTVLXYIUUHC-UHFFFAOYSA-N
XLogP22.23
TPSA120.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.44
LogP ≤ 522.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one with MolForge

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Related Compounds

3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
CID 23535255
1-butan-2-yl-4-methylbenzene;1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane;1-methyl-4-(2-methylpropyl)benzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propylbenzene;1,2,3,5-tetramethylbenzene;1,3,5-trimethylbenzene
CID 158750712
7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine
CID 71263458
1,3-ditert-butyl-5-(2-methylpropyl)benzene;2-(2-methylpropyl)naphthalene
CID 159258781
1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 166990982
2-butylpentacene
CID 172754039
2-butyltetracene
CID 177478805
2-(2-butylphenyl)naphthalene
CID 58626566
1-(2-methylpropyl)-4-pentylbenzene
CID 57045392
1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 70822243
1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene
CID 158507065
2-(4-butylphenyl)-4-naphthalen-2-yl-1,3-oxazole
CID 56662555

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The IUPAC name of 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one (CID 159321083) is 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one.
What is the SMILES notation for 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The canonical SMILES for 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one is CC(C)(C)c1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.CC(C)Cc1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.CCCCc1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.O=C1C=Cc2c(-c3ccc4ccccc4c3)oc3cccc1c23.
What is the InChIKey of 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The InChIKey is LDTQTVLXYIUUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O2.3C21H18O2/c22-18-11-10-17-20-16(18)6-3-7-19(20)23-21(17)15-9-8-13-4-1-2-5-14(13)12-15;1-21(2,3)14-9-7-13(8-10-14)20-16-11-12-17(22)15-5-4-6-18(23-20)19(15)16;1-13(2)12-14-6-8-15(9-7-14)21-17-10-11-18(22)16-4-3-5-19(23-21)20(16)17;1-2-3-5-14-8-10-15(11-9-14)21-17-12-13-18(22)16-6-4-7-19(23-21)20(16)17/h1-12H;4-12H,1-3H3;3-11,13H,12H2,1-2H3;4,6-13H,2-3,5H2,1H3.
What are the key properties of 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one has a molecular weight of 1203.44 g/mol, XLogP of 22.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-(4-tert-butylphenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-[4-(2-methylpropyl)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;3-naphthalen-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one is sourced from PubChem (CID 159321083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).