2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol

C30H34O10 — CID 123214543

About 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol (PubChem CID 123214543) has the molecular formula C30H34O10 and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol
• PubChem CID: 123214543
• Molecular Formula: C30H34O10
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.22
• IUPAC Name: 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol
• SMILES: Cc1cc(-c2ccc(C#CC3OC(CO)C(O)C(O)C3O)c(C)c2)ccc1C#CC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C30H34O10/c1-15-11-19(5-3-17(15)7-9-21-25(33)29(37)27(35)23(13-31)39-21)20-6-4-18(16(2)12-20)8-10-22-26(34)30(38)28(36)24(14-32)40-22/h3-6,11-12,21-38H,13-14H2,1-2H3
• InChIKey: UZODCEBIHGBGFZ-UHFFFAOYSA-N
• XLogP: -1.64
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol (CID 123214543) is 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol is Cc1cc(-c2ccc(C#CC3OC(CO)C(O)C(O)C3O)c(C)c2)ccc1C#CC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol?

The InChIKey is UZODCEBIHGBGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O10/c1-15-11-19(5-3-17(15)7-9-21-25(33)29(37)27(35)23(13-31)39-21)20-6-4-18(16(2)12-20)8-10-22-26(34)30(38)28(36)24(14-32)40-22/h3-6,11-12,21-38H,13-14H2,1-2H3.

What are the key properties of 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol has a molecular weight of 554.59 g/mol, XLogP of -1.64, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 123214543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).