2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol

C21H32O10 — CID 14805258

About 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol (PubChem CID 14805258) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
• PubChem CID: 14805258
• Molecular Formula: C21H32O10
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.20
• IUPAC Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
• SMILES: Cc1ccc(C(C)C)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1
• InChI: InChI=1S/C21H32O10/c1-10(2)12-5-4-11(3)6-13(12)30-19-17(25)16(24)15(23)14(31-19)7-28-20-18(26)21(27,8-22)9-29-20/h4-6,10,14-20,22-27H,7-9H2,1-3H3
• InChIKey: LPCJLNSWIVWBQB-UHFFFAOYSA-N
• XLogP: -1.24
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol?

The IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol (CID 14805258) is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol?

The canonical SMILES for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol is Cc1ccc(C(C)C)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1.

What is the InChIKey of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol?

The InChIKey is LPCJLNSWIVWBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O10/c1-10(2)12-5-4-11(3)6-13(12)30-19-17(25)16(24)15(23)14(31-19)7-28-20-18(26)21(27,8-22)9-29-20/h4-6,10,14-20,22-27H,7-9H2,1-3H3.

What are the key properties of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol?

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol has a molecular weight of 444.48 g/mol, XLogP of -1.24, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 14805258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).