3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C20H32O18 — CID 139291888

IUPAC3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(=O)OC1C(C(=O)O)OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C20H32O18/c1-4(23)33-15-14(37-19-10(27)9(26)7(24)5(2-21)35-19)12(29)20(38-16(15)17(30)31)36-13-8(25)6(3-22)34-18(32)11(13)28/h5-16,18-22,24-29,32H,2-3H2,1H3,(H,30,31)
InChIKeyICLQXMKQSCTZSF-UHFFFAOYSA-N
MW560.46 g/mol
LogP-6.91
Rot. Bonds8

About 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 139291888) has the molecular formula C20H32O18 and a molecular weight of 560.46 g/mol. Its IUPAC name is 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID139291888
Molecular FormulaC20H32O18
Molecular Weight560.46 g/mol
Exact Mass560.16
IUPAC Name3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(=O)OC1C(C(=O)O)OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C20H32O18/c1-4(23)33-15-14(37-19-10(27)9(26)7(24)5(2-21)35-19)12(29)20(38-16(15)17(30)31)36-13-8(25)6(3-22)34-18(32)11(13)28/h5-16,18-22,24-29,32H,2-3H2,1H3,(H,30,31)
InChIKeyICLQXMKQSCTZSF-UHFFFAOYSA-N
XLogP-6.91
TPSA291.82 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.46
LogP ≤ 5-6.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 139291888) is 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC(=O)OC1C(C(=O)O)OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is ICLQXMKQSCTZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O18/c1-4(23)33-15-14(37-19-10(27)9(26)7(24)5(2-21)35-19)12(29)20(38-16(15)17(30)31)36-13-8(25)6(3-22)34-18(32)11(13)28/h5-16,18-22,24-29,32H,2-3H2,1H3,(H,30,31).
What are the key properties of 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 560.46 g/mol, XLogP of -6.91, 8 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-5-hydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 139291888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).