(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one

C13H16O5 — CID 44613162

IUPAC(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one
SMILESCOc1cc([C@H]2OC(=O)[C@](C)(O)[C@@H]2C)ccc1O
InChIInChI=1S/C13H16O5/c1-7-11(18-12(15)13(7,2)16)8-4-5-9(14)10(6-8)17-3/h4-7,11,14,16H,1-3H3/t7-,11+,13-/m1/s1
InChIKeyVSQHXMKOOPLZBW-BITCUVMXSA-N
MW252.27 g/mol
LogP1.39
Rot. Bonds2

About (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one

(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one (PubChem CID 44613162) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one
PubChem CID44613162
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one
SMILESCOc1cc([C@H]2OC(=O)[C@](C)(O)[C@@H]2C)ccc1O
InChIInChI=1S/C13H16O5/c1-7-11(18-12(15)13(7,2)16)8-4-5-9(14)10(6-8)17-3/h4-7,11,14,16H,1-3H3/t7-,11+,13-/m1/s1
InChIKeyVSQHXMKOOPLZBW-BITCUVMXSA-N
XLogP1.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one (CID 44613162) is (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one is COc1cc([C@H]2OC(=O)[C@](C)(O)[C@@H]2C)ccc1O.
What is the InChIKey of (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one?
The InChIKey is VSQHXMKOOPLZBW-BITCUVMXSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-11(18-12(15)13(7,2)16)8-4-5-9(14)10(6-8)17-3/h4-7,11,14,16H,1-3H3/t7-,11+,13-/m1/s1.
What are the key properties of (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one?
(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one has a molecular weight of 252.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 44613162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).