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

C23H40O14 — CID 71217029

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

6-tert-butyl-4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 71217029) has the molecular formula C23H40O14 and a molecular weight of 540.56 g/mol. Its IUPAC name is 6-tert-butyl-4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-tert-butyl-4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 71217029
• Molecular Formula: C23H40O14
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.24
• IUPAC Name: 6-tert-butyl-4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC1OC(OC2C(O)C(C(=O)O)OC(C(C)(C)C)C2O)C(O)C(OC2OC(CO)C(O)C(C)C2O)C1O
• InChI: InChI=1S/C23H40O14/c1-7-10(25)9(6-24)34-21(11(7)26)36-16-12(27)8(2)33-22(15(16)30)37-17-13(28)18(20(31)32)35-19(14(17)29)23(3,4)5/h7-19,21-22,24-30H,6H2,1-5H3,(H,31,32)
• InChIKey: VVKZCGSEBUDTQS-UHFFFAOYSA-N
• XLogP: -3.08
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid (CID 71217029) is 6-tert-butyl-4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for 6-tert-butyl-4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid is CC1OC(OC2C(O)C(C(=O)O)OC(C(C)(C)C)C2O)C(O)C(OC2OC(CO)C(O)C(C)C2O)C1O.

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

The InChIKey is VVKZCGSEBUDTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O14/c1-7-10(25)9(6-24)34-21(11(7)26)36-16-12(27)8(2)33-22(15(16)30)37-17-13(28)18(20(31)32)35-19(14(17)29)23(3,4)5/h7-19,21-22,24-30H,6H2,1-5H3,(H,31,32).

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

6-tert-butyl-4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 540.56 g/mol, XLogP of -3.08, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71217029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).