2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C34H48O13 — CID 123850411

About 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123850411) has the molecular formula C34H48O13 and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 123850411
• Molecular Formula: C34H48O13
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.31
• IUPAC Name: 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1OC(OC2C(O)C(OCc3ccccc3)OC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(OCc2ccccc2)C(C)C1C
• InChI: InChI=1S/C34H48O13/c1-18-19(2)29(41-16-21-10-6-4-7-11-21)34(43-20(18)3)47-31-28(40)32(42-17-22-12-8-5-9-13-22)45-24(15-36)30(31)46-33-27(39)26(38)25(37)23(14-35)44-33/h4-13,18-20,23-40H,14-17H2,1-3H3
• InChIKey: OPZPKQVYVQXRAH-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 185.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123850411) is 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1OC(OC2C(O)C(OCc3ccccc3)OC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(OCc2ccccc2)C(C)C1C.

What is the InChIKey of 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is OPZPKQVYVQXRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O13/c1-18-19(2)29(41-16-21-10-6-4-7-11-21)34(43-20(18)3)47-31-28(40)32(42-17-22-12-8-5-9-13-22)45-24(15-36)30(31)46-33-27(39)26(38)25(37)23(14-35)44-33/h4-13,18-20,23-40H,14-17H2,1-3H3.

What are the key properties of 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 664.75 g/mol, XLogP of 0.45, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123850411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).