4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid

C12H20O9 — CID 135215318

IUPAC4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
SMILESCOCC1OC(OC)C(O)C(OC(=O)CCC(=O)O)C1O
InChIInChI=1S/C12H20O9/c1-18-5-6-9(16)11(10(17)12(19-2)20-6)21-8(15)4-3-7(13)14/h6,9-12,16-17H,3-5H2,1-2H3,(H,13,14)
InChIKeyMFOBAGNSJYCLIU-UHFFFAOYSA-N
MW308.28 g/mol
LogP-1.50
Rot. Bonds7

About 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid

4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid (PubChem CID 135215318) has the molecular formula C12H20O9 and a molecular weight of 308.28 g/mol. Its IUPAC name is 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
PubChem CID135215318
Molecular FormulaC12H20O9
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
SMILESCOCC1OC(OC)C(O)C(OC(=O)CCC(=O)O)C1O
InChIInChI=1S/C12H20O9/c1-18-5-6-9(16)11(10(17)12(19-2)20-6)21-8(15)4-3-7(13)14/h6,9-12,16-17H,3-5H2,1-2H3,(H,13,14)
InChIKeyMFOBAGNSJYCLIU-UHFFFAOYSA-N
XLogP-1.50
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid (CID 135215318) is 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid is COCC1OC(OC)C(O)C(OC(=O)CCC(=O)O)C1O.
What is the InChIKey of 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid?
The InChIKey is MFOBAGNSJYCLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O9/c1-18-5-6-9(16)11(10(17)12(19-2)20-6)21-8(15)4-3-7(13)14/h6,9-12,16-17H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid?
4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid has a molecular weight of 308.28 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 135215318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).