2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol

C16H30O9 — CID 85242164

IUPAC2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol
SMILESC=C(CCC(O)C(C)(C)O)C(CO)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H30O9/c1-8(4-5-11(19)16(2,3)23)9(6-17)24-15-14(22)13(21)12(20)10(7-18)25-15/h9-15,17-23H,1,4-7H2,2-3H3
InChIKeyYTJFEBUQZTULAC-UHFFFAOYSA-N
MW366.41 g/mol
LogP-2.37
Rot. Bonds9

About 2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol (PubChem CID 85242164) has the molecular formula C16H30O9 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol
PubChem CID85242164
Molecular FormulaC16H30O9
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol
SMILESC=C(CCC(O)C(C)(C)O)C(CO)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H30O9/c1-8(4-5-11(19)16(2,3)23)9(6-17)24-15-14(22)13(21)12(20)10(7-18)25-15/h9-15,17-23H,1,4-7H2,2-3H3
InChIKeyYTJFEBUQZTULAC-UHFFFAOYSA-N
XLogP-2.37
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.41
LogP ≤ 5-2.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol (CID 85242164) is 2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol is C=C(CCC(O)C(C)(C)O)C(CO)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol?
The InChIKey is YTJFEBUQZTULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O9/c1-8(4-5-11(19)16(2,3)23)9(6-17)24-15-14(22)13(21)12(20)10(7-18)25-15/h9-15,17-23H,1,4-7H2,2-3H3.
What are the key properties of 2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-(1,6,7-trihydroxy-7-methyl-3-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-(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 85242164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).