2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol

C21H34O10 — CID 56776283

About 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol (PubChem CID 56776283) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol
• PubChem CID: 56776283
• Molecular Formula: C21H34O10
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.22
• IUPAC Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol
• SMILES: CC1(C)C2CC=C(COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1C2
• InChI: InChI=1S/C21H34O10/c1-20(2)11-4-3-10(12(20)5-11)6-28-18-16(25)15(24)14(23)13(31-18)7-29-19-17(26)21(27,8-22)9-30-19/h3,11-19,22-27H,4-9H2,1-2H3
• InChIKey: KNHGVVIGMKZOJB-UHFFFAOYSA-N
• XLogP: -1.74
• 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	446.49
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol?

The IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol (CID 56776283) is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol is CC1(C)C2CC=C(COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1C2.

What is the InChIKey of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol?

The InChIKey is KNHGVVIGMKZOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O10/c1-20(2)11-4-3-10(12(20)5-11)6-28-18-16(25)15(24)14(23)13(31-18)7-29-19-17(26)21(27,8-22)9-30-19/h3,11-19,22-27H,4-9H2,1-2H3.

What are the key properties of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol?

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol has a molecular weight of 446.49 g/mol, XLogP of -1.74, 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-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 56776283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).