(1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one

C11H10O2 — CID 98548263

IUPAC(1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
SMILESO=C1O[C@@H]2C[C@@H]1Cc1ccccc12
InChIInChI=1S/C11H10O2/c12-11-8-5-7-3-1-2-4-9(7)10(6-8)13-11/h1-4,8,10H,5-6H2/t8-,10+/m0/s1
InChIKeyQBCVODHYRSJOFB-WCBMZHEXSA-N
MW174.20 g/mol
LogP1.85
Rot. Bonds

About (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one

(1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one (PubChem CID 98548263) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
PubChem CID98548263
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name(1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
SMILESO=C1O[C@@H]2C[C@@H]1Cc1ccccc12
InChIInChI=1S/C11H10O2/c12-11-8-5-7-3-1-2-4-9(7)10(6-8)13-11/h1-4,8,10H,5-6H2/t8-,10+/m0/s1
InChIKeyQBCVODHYRSJOFB-WCBMZHEXSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chlorophenyl)-3-sulfanyloxolan-2-one
CID 135040364
(1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene
CID 139054065
tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
CID 5260406
4,6-diphenyloxan-2-one
CID 78061466
(1S,9R)-tricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 135034885
(7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione
CID 15857415
9,11-dioxatricyclo[6.3.2.02,7]trideca-2,4,6-trien-10-one
CID 175866594
3-acetyl-5-(2-ethoxyphenyl)oxolan-2-one
CID 82131092
2,17-dioxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
CID 155934792
(11S)-N,N-dimethyl-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine
CID 10013604
1-bromo-3-methyl-1,2,3,4-tetrahydronaphthalene
CID 78952250
3-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 582249

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The IUPAC name of (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one (CID 98548263) is (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one.
What is the SMILES notation for (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The canonical SMILES for (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one is O=C1O[C@@H]2C[C@@H]1Cc1ccccc12.
What is the InChIKey of (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The InChIKey is QBCVODHYRSJOFB-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H10O2/c12-11-8-5-7-3-1-2-4-9(7)10(6-8)13-11/h1-4,8,10H,5-6H2/t8-,10+/m0/s1.
What are the key properties of (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
(1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one has a molecular weight of 174.20 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one is sourced from PubChem (CID 98548263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).