(4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one

C13H16O6 — CID 639643

IUPAC(4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
SMILESO=C1C[C@@H](O)[C@@H]([C@@H](O)[C@H](O)[C@H](O)c2ccccc2)O1
InChIInChI=1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11-,12+,13+/m1/s1
InChIKeyITWCBKGNWXDVFP-XTAFZBPGSA-N
MW268.26 g/mol
LogP-0.88
Rot. Bonds4

About (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one

(4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one (PubChem CID 639643) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
PubChem CID639643
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
SMILESO=C1C[C@@H](O)[C@@H]([C@@H](O)[C@H](O)[C@H](O)c2ccccc2)O1
InChIInChI=1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11-,12+,13+/m1/s1
InChIKeyITWCBKGNWXDVFP-XTAFZBPGSA-N
XLogP-0.88
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one with MolForge

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Related Compounds

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Cryptochinone B
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(+)-Crassalactone B
CID 44566459
Crassalactone C
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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one?
The IUPAC name of (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one (CID 639643) is (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one is O=C1C[C@@H](O)[C@@H]([C@@H](O)[C@H](O)[C@H](O)c2ccccc2)O1.
What is the InChIKey of (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one?
The InChIKey is ITWCBKGNWXDVFP-XTAFZBPGSA-N. The full InChI is InChI=1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11-,12+,13+/m1/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one?
(4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one has a molecular weight of 268.26 g/mol, XLogP of -0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one is sourced from PubChem (CID 639643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).