3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid

C9H16O7 — CID 10355138

IUPAC3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid
SMILESCO[C@H]1O[C@H](CCC(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O7/c1-15-9-8(14)7(13)6(12)4(16-9)2-3-5(10)11/h4,6-9,12-14H,2-3H2,1H3,(H,10,11)/t4-,6-,7+,8+,9+/m1/s1
InChIKeyMUQUNFOHSOSQMG-YTAJOOCQSA-N
MW236.22 g/mol
LogP-1.69
Rot. Bonds4

About 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid

3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid (PubChem CID 10355138) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid
PubChem CID10355138
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid
SMILESCO[C@H]1O[C@H](CCC(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O7/c1-15-9-8(14)7(13)6(12)4(16-9)2-3-5(10)11/h4,6-9,12-14H,2-3H2,1H3,(H,10,11)/t4-,6-,7+,8+,9+/m1/s1
InChIKeyMUQUNFOHSOSQMG-YTAJOOCQSA-N
XLogP-1.69
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid (CID 10355138) is 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid is CO[C@H]1O[C@H](CCC(=O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid?
The InChIKey is MUQUNFOHSOSQMG-YTAJOOCQSA-N. The full InChI is InChI=1S/C9H16O7/c1-15-9-8(14)7(13)6(12)4(16-9)2-3-5(10)11/h4,6-9,12-14H,2-3H2,1H3,(H,10,11)/t4-,6-,7+,8+,9+/m1/s1.
What are the key properties of 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid?
3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid has a molecular weight of 236.22 g/mol, XLogP of -1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid is sourced from PubChem (CID 10355138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).