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

C18H18O3 — CID 134936602

IUPAC(1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC[C@]12OO[C@](c3ccccc3)(O1)c1ccccc1C2C
InChIInChI=1S/C18H18O3/c1-3-17-13(2)15-11-7-8-12-16(15)18(19-17,21-20-17)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/t13?,17-,18+/m1/s1
InChIKeyXWOSFZRRDHGMFX-YMSDKTMASA-N
MW282.34 g/mol
LogP4.09
Rot. Bonds2

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

(1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 134936602) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID134936602
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC[C@]12OO[C@](c3ccccc3)(O1)c1ccccc1C2C
InChIInChI=1S/C18H18O3/c1-3-17-13(2)15-11-7-8-12-16(15)18(19-17,21-20-17)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/t13?,17-,18+/m1/s1
InChIKeyXWOSFZRRDHGMFX-YMSDKTMASA-N
XLogP4.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 134936602) is (1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CC[C@]12OO[C@](c3ccccc3)(O1)c1ccccc1C2C.
What is the InChIKey of (1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is XWOSFZRRDHGMFX-YMSDKTMASA-N. The full InChI is InChI=1S/C18H18O3/c1-3-17-13(2)15-11-7-8-12-16(15)18(19-17,21-20-17)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/t13?,17-,18+/m1/s1.
What are the key properties of (1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 282.34 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-9-ethyl-8-methyl-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 134936602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).