2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol

C16H30O9 — CID 85207667

About 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol (PubChem CID 85207667) has the molecular formula C16H30O9 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol
• PubChem CID: 85207667
• Molecular Formula: C16H30O9
• Molecular Weight: 366.41 g/mol
• Exact Mass: 366.19
• IUPAC Name: 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol
• SMILES: C=C(CCC(O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C(O)CO
• InChI: InChI=1S/C16H30O9/c1-8(9(19)6-17)4-5-11(20)16(2,3)25-15-14(23)13(22)12(21)10(7-18)24-15/h9-15,17-23H,1,4-7H2,2-3H3
• InChIKey: XHACZRKXNRWLKD-UHFFFAOYSA-N
• XLogP: -2.37
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.41
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol (CID 85207667) is 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol is C=C(CCC(O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C(O)CO.

What is the InChIKey of 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol?

The InChIKey is XHACZRKXNRWLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O9/c1-8(9(19)6-17)4-5-11(20)16(2,3)25-15-14(23)13(22)12(21)10(7-18)24-15/h9-15,17-23H,1,4-7H2,2-3H3.

What are the key properties of 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol?

2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol has a molecular weight of 366.41 g/mol, XLogP of -2.37, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 85207667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).