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

C9H14O9 — CID 46228254

IUPAC2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid
SMILESO=C(O)C(C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C9H14O9/c10-4-3(1-2(7(13)14)8(15)16)18-9(17)6(12)5(4)11/h2-6,9-12,17H,1H2,(H,13,14)(H,15,16)/t3-,4-,5+,6+,9?/m1/s1
InChIKeyMYDUKVYWAUXIDG-DGXZECCPSA-N
MW266.20 g/mol
LogP-3.04
Rot. Bonds4

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

2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid (PubChem CID 46228254) has the molecular formula C9H14O9 and a molecular weight of 266.20 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid
PubChem CID46228254
Molecular FormulaC9H14O9
Molecular Weight266.20 g/mol
Exact Mass266.06
IUPAC Name2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid
SMILESO=C(O)C(C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C9H14O9/c10-4-3(1-2(7(13)14)8(15)16)18-9(17)6(12)5(4)11/h2-6,9-12,17H,1H2,(H,13,14)(H,15,16)/t3-,4-,5+,6+,9?/m1/s1
InChIKeyMYDUKVYWAUXIDG-DGXZECCPSA-N
XLogP-3.04
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.20
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
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-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid (CID 46228254) is 2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid is O=C(O)C(C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of 2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid?
The InChIKey is MYDUKVYWAUXIDG-DGXZECCPSA-N. The full InChI is InChI=1S/C9H14O9/c10-4-3(1-2(7(13)14)8(15)16)18-9(17)6(12)5(4)11/h2-6,9-12,17H,1H2,(H,13,14)(H,15,16)/t3-,4-,5+,6+,9?/m1/s1.
What are the key properties of 2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid?
2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid has a molecular weight of 266.20 g/mol, XLogP of -3.04, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid is sourced from PubChem (CID 46228254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).