3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid

C13H18O11 — CID 171115134

IUPAC3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid
SMILESO=C(CC1C(=O)CCOC1O)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C13H18O11/c14-5-1-2-22-12(21)4(5)3-6(15)23-13-9(18)7(16)8(17)10(24-13)11(19)20/h4,7-10,12-13,16-18,21H,1-3H2,(H,19,20)
InChIKeyBZCLZVFXJLROKP-UHFFFAOYSA-N
MW350.28 g/mol
LogP-3.26
Rot. Bonds4

About 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid (PubChem CID 171115134) has the molecular formula C13H18O11 and a molecular weight of 350.28 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid
PubChem CID171115134
Molecular FormulaC13H18O11
Molecular Weight350.28 g/mol
Exact Mass350.08
IUPAC Name3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid
SMILESO=C(CC1C(=O)CCOC1O)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C13H18O11/c14-5-1-2-22-12(21)4(5)3-6(15)23-13-9(18)7(16)8(17)10(24-13)11(19)20/h4,7-10,12-13,16-18,21H,1-3H2,(H,19,20)
InChIKeyBZCLZVFXJLROKP-UHFFFAOYSA-N
XLogP-3.26
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid (CID 171115134) is 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid is O=C(CC1C(=O)CCOC1O)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid?
The InChIKey is BZCLZVFXJLROKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O11/c14-5-1-2-22-12(21)4(5)3-6(15)23-13-9(18)7(16)8(17)10(24-13)11(19)20/h4,7-10,12-13,16-18,21H,1-3H2,(H,19,20).
What are the key properties of 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid has a molecular weight of 350.28 g/mol, XLogP of -3.26, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-oxooxan-3-yl)acetyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 171115134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).