3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid

C24H40O20 — CID 131833815

About 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid (PubChem CID 131833815) has the molecular formula C24H40O20 and a molecular weight of 648.56 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 131833815
• Molecular Formula: C24H40O20
• Molecular Weight: 648.56 g/mol
• Exact Mass: 648.21
• IUPAC Name: 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid
• SMILES: CC1OC(OC2C(OCC3OC(O)C(O)C(O)C3O)OC(C)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C24H40O20/c1-4-7(25)10(28)15(33)22(39-4)44-19-17(42-23-16(34)12(30)13(31)18(43-23)20(35)36)8(26)5(2)40-24(19)38-3-6-9(27)11(29)14(32)21(37)41-6/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)
• InChIKey: ALRNTRFJCZMDKI-UHFFFAOYSA-N
• XLogP: -7.60
• TPSA: 324.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	-7.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid (CID 131833815) is 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid is CC1OC(OC2C(OCC3OC(O)C(O)C(O)C3O)OC(C)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid?

The InChIKey is ALRNTRFJCZMDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O20/c1-4-7(25)10(28)15(33)22(39-4)44-19-17(42-23-16(34)12(30)13(31)18(43-23)20(35)36)8(26)5(2)40-24(19)38-3-6-9(27)11(29)14(32)21(37)41-6/h4-19,21-34,37H,3H2,1-2H3,(H,35,36).

What are the key properties of 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid has a molecular weight of 648.56 g/mol, XLogP of -7.60, 8 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 131833815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).