2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C36H54O30 — CID 163192725

IUPAC2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(O)C(O)C(O)C(C=O)OC1OC(C(=O)O)=CC(O)C1O.CC(O)C1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C1O.CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C(O)C1O
InChIInChI=1S/3C12H18O10/c1-3(13)8-7(16)9(11(19)21-8)22-12-6(15)4(14)2-5(20-12)10(17)18;1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;1-4(14)8(16)10(18)7(3-13)22-12-9(17)5(15)2-6(21-12)11(19)20/h2*2-4,6-9,11-16,19H,1H3,(H,17,18);2-5,7-10,12,14-18H,1H3,(H,19,20)
InChIKeyQTFMZFFFDJZCGQ-UHFFFAOYSA-N
MW966.80 g/mol
LogP-9.53
Rot. Bonds14

About 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid

2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 163192725) has the molecular formula C36H54O30 and a molecular weight of 966.80 g/mol. Its IUPAC name is 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID163192725
Molecular FormulaC36H54O30
Molecular Weight966.80 g/mol
Exact Mass966.27
IUPAC Name2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(O)C(O)C(O)C(C=O)OC1OC(C(=O)O)=CC(O)C1O.CC(O)C1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C1O.CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C(O)C1O
InChIInChI=1S/3C12H18O10/c1-3(13)8-7(16)9(11(19)21-8)22-12-6(15)4(14)2-5(20-12)10(17)18;1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;1-4(14)8(16)10(18)7(3-13)22-12-9(17)5(15)2-6(21-12)11(19)20/h2*2-4,6-9,11-16,19H,1H3,(H,17,18);2-5,7-10,12,14-18H,1H3,(H,19,20)
InChIKeyQTFMZFFFDJZCGQ-UHFFFAOYSA-N
XLogP-9.53
TPSA506.26 Ų
H-Bond Donors18
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.80
LogP ≤ 5-9.53
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 163192725) is 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(O)C(O)C(O)C(C=O)OC1OC(C(=O)O)=CC(O)C1O.CC(O)C1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C1O.CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C(O)C1O.
What is the InChIKey of 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is QTFMZFFFDJZCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H18O10/c1-3(13)8-7(16)9(11(19)21-8)22-12-6(15)4(14)2-5(20-12)10(17)18;1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;1-4(14)8(16)10(18)7(3-13)22-12-9(17)5(15)2-6(21-12)11(19)20/h2*2-4,6-9,11-16,19H,1H3,(H,17,18);2-5,7-10,12,14-18H,1H3,(H,19,20).
What are the key properties of 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 966.80 g/mol, XLogP of -9.53, 14 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 163192725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).