(1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one

C13H12O4 — CID 44605290

IUPAC(1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one
SMILESO=C1C[C@H]2O[C@H]3[C@H](O[C@@H]3c3ccccc3)[C@H]2O1
InChIInChI=1S/C13H12O4/c14-9-6-8-11(16-9)13-12(15-8)10(17-13)7-4-2-1-3-5-7/h1-5,8,10-13H,6H2/t8-,10-,11+,12-,13-/m1/s1
InChIKeyCXOKPQOVJYJANA-KABOQKQYSA-N
MW232.23 g/mol
LogP1.21
Rot. Bonds1

About (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one

(1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one (PubChem CID 44605290) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one.

Molecular Properties

Compound Name(1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one
PubChem CID44605290
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one
SMILESO=C1C[C@H]2O[C@H]3[C@H](O[C@@H]3c3ccccc3)[C@H]2O1
InChIInChI=1S/C13H12O4/c14-9-6-8-11(16-9)13-12(15-8)10(17-13)7-4-2-1-3-5-7/h1-5,8,10-13H,6H2/t8-,10-,11+,12-,13-/m1/s1
InChIKeyCXOKPQOVJYJANA-KABOQKQYSA-N
XLogP1.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one with MolForge

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Related Compounds

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CID 11206694
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CID 46897991
(4S,5R)-4-amino-5-phenyloxolan-2-one;hydrochloride
CID 67643297
(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10083438
(1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one?
The IUPAC name of (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one (CID 44605290) is (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one.
What is the SMILES notation for (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one?
The canonical SMILES for (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one is O=C1C[C@H]2O[C@H]3[C@H](O[C@@H]3c3ccccc3)[C@H]2O1.
What is the InChIKey of (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one?
The InChIKey is CXOKPQOVJYJANA-KABOQKQYSA-N. The full InChI is InChI=1S/C13H12O4/c14-9-6-8-11(16-9)13-12(15-8)10(17-13)7-4-2-1-3-5-7/h1-5,8,10-13H,6H2/t8-,10-,11+,12-,13-/m1/s1.
What are the key properties of (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one?
(1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one has a molecular weight of 232.23 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one is sourced from PubChem (CID 44605290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).