2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol

C21H36O11 — CID 85302057

About 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol (PubChem CID 85302057) has the molecular formula C21H36O11 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol
• PubChem CID: 85302057
• Molecular Formula: C21H36O11
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.23
• IUPAC Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol
• SMILES: C=C(C)C1CCC(C)(O)C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C1
• InChI: InChI=1S/C21H36O11/c1-10(2)11-4-5-20(3,27)13(6-11)32-18-16(25)15(24)14(23)12(31-18)7-29-19-17(26)21(28,8-22)9-30-19/h11-19,22-28H,1,4-9H2,2-3H3
• InChIKey: ALVMZPOEMHZVLK-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol?

The IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol (CID 85302057) is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol.

What is the SMILES notation for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol?

The canonical SMILES for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol is C=C(C)C1CCC(C)(O)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-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol?

The InChIKey is ALVMZPOEMHZVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O11/c1-10(2)11-4-5-20(3,27)13(6-11)32-18-16(25)15(24)14(23)12(31-18)7-29-19-17(26)21(28,8-22)9-30-19/h11-19,22-28H,1,4-9H2,2-3H3.

What are the key properties of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol?

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol has a molecular weight of 464.51 g/mol, XLogP of -2.24, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 85302057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).