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

C25H32O11 — CID 123968321

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

2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol (PubChem CID 123968321) has the molecular formula C25H32O11 and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
• PubChem CID: 123968321
• Molecular Formula: C25H32O11
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
• SMILES: COc1cc(-c2ccc(C3OC(CO)C(O)C(O)C3O)cc2)ccc1C1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C25H32O11/c1-34-15-8-13(6-7-14(15)25-23(33)21(31)19(29)17(10-27)36-25)11-2-4-12(5-3-11)24-22(32)20(30)18(28)16(9-26)35-24/h2-8,16-33H,9-10H2,1H3
• InChIKey: RNEPVNCFXTXPHT-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol (CID 123968321) is 2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol.

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

The canonical SMILES for 2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol is COc1cc(-c2ccc(C3OC(CO)C(O)C(O)C3O)cc2)ccc1C1OC(CO)C(O)C(O)C1O.

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

The InChIKey is RNEPVNCFXTXPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O11/c1-34-15-8-13(6-7-14(15)25-23(33)21(31)19(29)17(10-27)36-25)11-2-4-12(5-3-11)24-22(32)20(30)18(28)16(9-26)35-24/h2-8,16-33H,9-10H2,1H3.

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

2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol has a molecular weight of 508.52 g/mol, XLogP of -1.61, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 123968321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).