[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate

C26H32O15 — CID 162872558

About [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate

[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate (PubChem CID 162872558) has the molecular formula C26H32O15 and a molecular weight of 584.53 g/mol. Its IUPAC name is [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate.

Molecular Properties

• Compound Name: [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate
• PubChem CID: 162872558
• Molecular Formula: C26H32O15
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.17
• IUPAC Name: [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate
• SMILES: CC1OC(Oc2ccc(O)c(O)c2C(=O)OCc2ccccc2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C26H32O15/c1-10-17(29)20(32)22(34)25(38-10)40-14-7-6-12(28)18(30)16(14)24(36)37-9-11-4-2-3-5-13(11)39-26-23(35)21(33)19(31)15(8-27)41-26/h2-7,10,15,17,19-23,25-35H,8-9H2,1H3
• InChIKey: NSGFPHVEJIMFID-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate?

The IUPAC name of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate (CID 162872558) is [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate.

What is the SMILES notation for [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate?

The canonical SMILES for [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate is CC1OC(Oc2ccc(O)c(O)c2C(=O)OCc2ccccc2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate?

The InChIKey is NSGFPHVEJIMFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O15/c1-10-17(29)20(32)22(34)25(38-10)40-14-7-6-12(28)18(30)16(14)24(36)37-9-11-4-2-3-5-13(11)39-26-23(35)21(33)19(31)15(8-27)41-26/h2-7,10,15,17,19-23,25-35H,8-9H2,1H3.

What are the key properties of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate?

[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate has a molecular weight of 584.53 g/mol, XLogP of -2.16, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate is sourced from PubChem (CID 162872558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).