(1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C19H20O3 — CID 134937131

IUPAC(1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC(C)(C)C1c2ccccc2[C@H]2OO[C@]1(c1ccccc1)O2
InChIInChI=1S/C19H20O3/c1-18(2,3)16-14-11-7-8-12-15(14)17-20-19(16,22-21-17)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16?,17-,19+/m1/s1
InChIKeyUDDNOIWCNUKVQS-QIONWKSUSA-N
MW296.37 g/mol
LogP4.66
Rot. Bonds1

About (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 134937131) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID134937131
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC(C)(C)C1c2ccccc2[C@H]2OO[C@]1(c1ccccc1)O2
InChIInChI=1S/C19H20O3/c1-18(2,3)16-14-11-7-8-12-15(14)17-20-19(16,22-21-17)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16?,17-,19+/m1/s1
InChIKeyUDDNOIWCNUKVQS-QIONWKSUSA-N
XLogP4.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1R,9R)-9-phenyl-8-propan-2-yl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 134937158
(1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 134938097
(1S,3S)-3-tert-butyl-1-methyl-3-phenyl-1H-2-benzofuran
CID 155289572
(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 10608340
(1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
CID 129384345
CID 140661340
CID 140661340
(1S,3S)-2-methyl-2-phenyl-1,3-dihydroindene-1,3-diol
CID 125481717
(3S,5R)-5-methyl-3-phenyl-3-(trifluoromethyl)-1,2,4-trioxolane
CID 102063010
5-(4-chlorophenyl)-3,3-diphenyl-1,2,4-trioxolane
CID 14809978
2-tert-butyl-5-methyl-5-phenyl-2H-1,3-oxazole
CID 15047542
2,3,5,6-tetramethyl-2,3-diphenyl-1,4-dioxane
CID 154019435
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
CID 101465854

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 134937131) is (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CC(C)(C)C1c2ccccc2[C@H]2OO[C@]1(c1ccccc1)O2.
What is the InChIKey of (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is UDDNOIWCNUKVQS-QIONWKSUSA-N. The full InChI is InChI=1S/C19H20O3/c1-18(2,3)16-14-11-7-8-12-15(14)17-20-19(16,22-21-17)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16?,17-,19+/m1/s1.
What are the key properties of (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 296.37 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 134937131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).