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

C23H40O15 — CID 157100707

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

6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 157100707) has the molecular formula C23H40O15 and a molecular weight of 556.56 g/mol. Its IUPAC name is 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 157100707
• Molecular Formula: C23H40O15
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.24
• IUPAC Name: 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC1C(CO)OC(OC2C(O)C(OC3OC(CO)C(O)C(O)C3O)C(C(=O)O)OC2C(C)(C)C)C(O)C1O
• InChI: InChI=1S/C23H40O15/c1-7-8(5-24)34-21(13(29)10(7)26)38-17-15(31)16(18(20(32)33)36-19(17)23(2,3)4)37-22-14(30)12(28)11(27)9(6-25)35-22/h7-19,21-22,24-31H,5-6H2,1-4H3,(H,32,33)
• InChIKey: AFSRARPAVJFFAA-UHFFFAOYSA-N
• XLogP: -4.11
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 157100707) is 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC1C(CO)OC(OC2C(O)C(OC3OC(CO)C(O)C(O)C3O)C(C(=O)O)OC2C(C)(C)C)C(O)C1O.

What is the InChIKey of 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is AFSRARPAVJFFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O15/c1-7-8(5-24)34-21(13(29)10(7)26)38-17-15(31)16(18(20(32)33)36-19(17)23(2,3)4)37-22-14(30)12(28)11(27)9(6-25)35-22/h7-19,21-22,24-31H,5-6H2,1-4H3,(H,32,33).

What are the key properties of 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 556.56 g/mol, XLogP of -4.11, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 157100707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).