6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C17H28O15 — CID 78382737

IUPAC6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1C(C(=O)O)OC(OC2C(OC3COC(O)C(O)C3O)OCC(O)C2O)C(O)C1O
InChIInChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)
InChIKeyXZGRJCXNJVJWKJ-UHFFFAOYSA-N
MW472.40 g/mol
LogP-5.55
Rot. Bonds6

About 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 78382737) has the molecular formula C17H28O15 and a molecular weight of 472.40 g/mol. Its IUPAC name is 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID78382737
Molecular FormulaC17H28O15
Molecular Weight472.40 g/mol
Exact Mass472.14
IUPAC Name6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1C(C(=O)O)OC(OC2C(OC3COC(O)C(O)C3O)OCC(O)C2O)C(O)C1O
InChIInChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)
InChIKeyXZGRJCXNJVJWKJ-UHFFFAOYSA-N
XLogP-5.55
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.40
LogP ≤ 5-5.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 78382737) is 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is COC1C(C(=O)O)OC(OC2C(OC3COC(O)C(O)C3O)OCC(O)C2O)C(O)C1O.
What is the InChIKey of 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is XZGRJCXNJVJWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25).
What are the key properties of 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 472.40 g/mol, XLogP of -5.55, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 78382737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).