(2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one

C13H12O4 — CID 51415619

IUPAC(2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one
SMILESO=C1C=C[C@@H]2O[C@@H](c3ccccc3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12-,13-/m0/s1
InChIKeyZKIRVBNLJKGIEM-RYDUCSDGSA-N
MW232.24 g/mol
LogP0.97
Rot. Bonds1

About (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one

(2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one (PubChem CID 51415619) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one.

Molecular Properties

Compound Name(2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one
PubChem CID51415619
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name(2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one
SMILESO=C1C=C[C@@H]2O[C@@H](c3ccccc3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12-,13-/m0/s1
InChIKeyZKIRVBNLJKGIEM-RYDUCSDGSA-N
XLogP0.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-hydroxy-2,3-dihydropyran-6-one
CID 10935151
(2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one
CID 10358991
(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 124581711
[(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate
CID 52920721
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate
CID 5318092
[(3S,4R)-1-[(2S,3R,3aR,7aR)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-4-acetyloxypent-1-en-3-yl] benzoate
CID 162885470
(2R)-2-[(2R,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-6-one
CID 11206694
(6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one
CID 139587183
(2S,4R,5R)-2-methyl-5-phenyloxolane-3,4-diol
CID 88976580
2-phenylsulfanyl-2H-furan-5-one
CID 15268021
2-hydroxy-6-phenyl-2H-pyran-5-one
CID 10535669

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one?
The IUPAC name of (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one (CID 51415619) is (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one.
What is the SMILES notation for (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one?
The canonical SMILES for (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one is O=C1C=C[C@@H]2O[C@@H](c3ccccc3)[C@@H](O)[C@H]2O1.
What is the InChIKey of (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one?
The InChIKey is ZKIRVBNLJKGIEM-RYDUCSDGSA-N. The full InChI is InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12-,13-/m0/s1.
What are the key properties of (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one?
(2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one has a molecular weight of 232.24 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one is sourced from PubChem (CID 51415619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).