(1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

C13H12O3 — CID 134862464

IUPAC(1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@H]2C[C@@]12c1ccccc1
InChIInChI=1S/C13H12O3/c14-11-12-15-7-10(16-12)9-6-13(9,11)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-,12-,13+/m1/s1
InChIKeyOBWZBBDCMPPEAC-WFFHOREQSA-N
MW216.24 g/mol
LogP1.27
Rot. Bonds1

About (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

(1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (PubChem CID 134862464) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
PubChem CID134862464
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@H]2C[C@@]12c1ccccc1
InChIInChI=1S/C13H12O3/c14-11-12-15-7-10(16-12)9-6-13(9,11)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-,12-,13+/m1/s1
InChIKeyOBWZBBDCMPPEAC-WFFHOREQSA-N
XLogP1.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one with MolForge

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Related Compounds

(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138981662
(1S,2S,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11899394
7,9-Dioxatricyclo[4.2.1.0(2,4)]nonan-5-one, 3-(4-fluorobenzoyl)-
CID 20846937
(2S,3S,4S)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 5305236
(1S,2S,3S,4R,6S)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 7355935
(1R,2S,3S,4R,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 7355936
(1R,2S,3S,4S,6S)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11899393
3-(4-Fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.0~2,4~]nonan-5-one
CID 15943020
(1S,2S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.0~2,4~]nonan-5-one
CID 25082447
(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 39409857
(2R,3S,4R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 49965514
(1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 98226326

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The IUPAC name of (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (CID 134862464) is (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.
What is the SMILES notation for (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The canonical SMILES for (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is O=C1[C@@H]2OC[C@@H](O2)[C@H]2C[C@@]12c1ccccc1.
What is the InChIKey of (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The InChIKey is OBWZBBDCMPPEAC-WFFHOREQSA-N. The full InChI is InChI=1S/C13H12O3/c14-11-12-15-7-10(16-12)9-6-13(9,11)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-,12-,13+/m1/s1.
What are the key properties of (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
(1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one has a molecular weight of 216.24 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is sourced from PubChem (CID 134862464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).