(5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione

C13H12O6 — CID 56637638

IUPAC(5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione
SMILESO=C1O[C@H]([C@@]2(O)C(O)C2c2ccccc2)C(=O)C1O
InChIInChI=1S/C13H12O6/c14-8-9(15)12(17)19-11(8)13(18)7(10(13)16)6-4-2-1-3-5-6/h1-5,7,9-11,15-16,18H/t7?,9?,10?,11-,13-/m0/s1
InChIKeyQXUVPOPZGWCOMC-CGOJLZOJSA-N
MW264.23 g/mol
LogP-1.27
Rot. Bonds2

About (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione

(5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione (PubChem CID 56637638) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione
PubChem CID56637638
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name(5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione
SMILESO=C1O[C@H]([C@@]2(O)C(O)C2c2ccccc2)C(=O)C1O
InChIInChI=1S/C13H12O6/c14-8-9(15)12(17)19-11(8)13(18)7(10(13)16)6-4-2-1-3-5-6/h1-5,7,9-11,15-16,18H/t7?,9?,10?,11-,13-/m0/s1
InChIKeyQXUVPOPZGWCOMC-CGOJLZOJSA-N
XLogP-1.27
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[2,2-Bis(3,4-dimethylphenyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 269509
(2R,3S,3aR,6aR)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 46897991
(2S,3R,3aS,6aS)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 72191686
(2S,3R,3aR,6aR)-2-[(S)-fluoro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 137642732
3-hydroxy-5-phenylmethyl-(3S,5S)-tetrahydrofuran-2-one
CID 10465172
alpha-Phenyltetrahydrofuranone-2-gamma-carboxylic acid
CID 99776
(2S,3R,3aR,6aR)-2-[(R)-fluoro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 137646557
(4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
CID 639643
4-Phenyloxolane-2-carboxylic acid
CID 130620064
Harzialactone A
CID 10954384
(4R,5R)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
CID 101232181
methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate
CID 163029332

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione?
The IUPAC name of (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione (CID 56637638) is (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione.
What is the SMILES notation for (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione?
The canonical SMILES for (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione is O=C1O[C@H]([C@@]2(O)C(O)C2c2ccccc2)C(=O)C1O.
What is the InChIKey of (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione?
The InChIKey is QXUVPOPZGWCOMC-CGOJLZOJSA-N. The full InChI is InChI=1S/C13H12O6/c14-8-9(15)12(17)19-11(8)13(18)7(10(13)16)6-4-2-1-3-5-6/h1-5,7,9-11,15-16,18H/t7?,9?,10?,11-,13-/m0/s1.
What are the key properties of (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione?
(5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione has a molecular weight of 264.23 g/mol, XLogP of -1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione is sourced from PubChem (CID 56637638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).