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

C17H16O3 — CID 134938097

IUPAC(1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCC1c2ccccc2[C@@H]2OO[C@@]1(c1ccccc1)O2
InChIInChI=1S/C17H16O3/c1-2-15-13-10-6-7-11-14(13)16-18-17(15,20-19-16)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15?,16-,17+/m0/s1
InChIKeyZHVHZPIWLPEZLO-LRUHZDSUSA-N
MW268.31 g/mol
LogP4.02
Rot. Bonds2

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

(1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 134938097) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID134938097
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCC1c2ccccc2[C@@H]2OO[C@@]1(c1ccccc1)O2
InChIInChI=1S/C17H16O3/c1-2-15-13-10-6-7-11-14(13)16-18-17(15,20-19-16)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15?,16-,17+/m0/s1
InChIKeyZHVHZPIWLPEZLO-LRUHZDSUSA-N
XLogP4.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 54.02
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
(1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 134937131
6-ethyl-3-methyl-3-phenyl-1,2,4,5-tetraoxane
CID 52920785
(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 10608340
(2R,3R)-2-ethyl-2,3-diphenyloxirane
CID 45095524
5-ethyl-2,2-diphenyloxolane
CID 102273075
4-ethyl-2,2-diphenyl-1,3-dioxolane
CID 123665979
3-ethyl-4-methyl-1,4-diphenylazetidin-2-one
CID 135025693
(1S,3S)-1,3-diethyl-3-phenyl-1H-inden-2-one
CID 100968951
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
(1S,3S)-2-methyl-2-phenyl-1,3-dihydroindene-1,3-diol
CID 125481717
2,4-diethyl-2-phenyl-1,3-dioxolane
CID 56633711

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 134938097) is (1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CCC1c2ccccc2[C@@H]2OO[C@@]1(c1ccccc1)O2.
What is the InChIKey of (1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is ZHVHZPIWLPEZLO-LRUHZDSUSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-15-13-10-6-7-11-14(13)16-18-17(15,20-19-16)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15?,16-,17+/m0/s1.
What are the key properties of (1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 268.31 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-8-ethyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 134938097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).