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

C10H16O9 — CID 58253139

IUPAC2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid
SMILESCO[C@@H]1OC(CC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C10H16O9/c1-18-10-7(13)6(12)5(11)4(19-10)2-3(8(14)15)9(16)17/h3-7,10-13H,2H2,1H3,(H,14,15)(H,16,17)/t4?,5-,6-,7?,10+/m0/s1
InChIKeyJFNMARUYEAVMSV-RHOHLBHISA-N
MW280.23 g/mol
LogP-2.38
Rot. Bonds5

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

2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid (PubChem CID 58253139) has the molecular formula C10H16O9 and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid
PubChem CID58253139
Molecular FormulaC10H16O9
Molecular Weight280.23 g/mol
Exact Mass280.08
IUPAC Name2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid
SMILESCO[C@@H]1OC(CC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C10H16O9/c1-18-10-7(13)6(12)5(11)4(19-10)2-3(8(14)15)9(16)17/h3-7,10-13H,2H2,1H3,(H,14,15)(H,16,17)/t4?,5-,6-,7?,10+/m0/s1
InChIKeyJFNMARUYEAVMSV-RHOHLBHISA-N
XLogP-2.38
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-2.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid (CID 58253139) is 2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid is CO[C@@H]1OC(CC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)C1O.
What is the InChIKey of 2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid?
The InChIKey is JFNMARUYEAVMSV-RHOHLBHISA-N. The full InChI is InChI=1S/C10H16O9/c1-18-10-7(13)6(12)5(11)4(19-10)2-3(8(14)15)9(16)17/h3-7,10-13H,2H2,1H3,(H,14,15)(H,16,17)/t4?,5-,6-,7?,10+/m0/s1.
What are the key properties of 2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid?
2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid has a molecular weight of 280.23 g/mol, XLogP of -2.38, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid is sourced from PubChem (CID 58253139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).