(4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid

C5H8O6 — CID 163414752

IUPAC(4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid
SMILESCO[C@H]1C(C(=O)O)OO[C@H]1O
InChIInChI=1S/C5H8O6/c1-9-3-2(4(6)7)10-11-5(3)8/h2-3,5,8H,1H3,(H,6,7)/t2?,3-,5+/m0/s1
InChIKeyADLDVIUBDJKNRC-LXDVUGSSSA-N
MW164.11 g/mol
LogP-1.27
Rot. Bonds2

About (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid

(4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid (PubChem CID 163414752) has the molecular formula C5H8O6 and a molecular weight of 164.11 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid
PubChem CID163414752
Molecular FormulaC5H8O6
Molecular Weight164.11 g/mol
Exact Mass164.03
IUPAC Name(4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid
SMILESCO[C@H]1C(C(=O)O)OO[C@H]1O
InChIInChI=1S/C5H8O6/c1-9-3-2(4(6)7)10-11-5(3)8/h2-3,5,8H,1H3,(H,6,7)/t2?,3-,5+/m0/s1
InChIKeyADLDVIUBDJKNRC-LXDVUGSSSA-N
XLogP-1.27
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.11
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
CID 122579172
4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 58899199
CID 131878561
CID 131878561
1-ethyl-5-hydroxy-4-methoxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 129095012
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 123286048
(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 91854426
(3S,4R,6R)-3-[(2R,4R,5S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-5-methyloxane-2-carboxylic acid;hydrate
CID 158209662
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid?
The IUPAC name of (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid (CID 163414752) is (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid?
The canonical SMILES for (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid is CO[C@H]1C(C(=O)O)OO[C@H]1O.
What is the InChIKey of (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid?
The InChIKey is ADLDVIUBDJKNRC-LXDVUGSSSA-N. The full InChI is InChI=1S/C5H8O6/c1-9-3-2(4(6)7)10-11-5(3)8/h2-3,5,8H,1H3,(H,6,7)/t2?,3-,5+/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid?
(4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid has a molecular weight of 164.11 g/mol, XLogP of -1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-4-methoxydioxolane-3-carboxylic acid is sourced from PubChem (CID 163414752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).