2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol

C9H18O5 — CID 23530499

IUPAC2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol
SMILESCC1(O)COC(CO)C(C)(O)C1(C)O
InChIInChI=1S/C9H18O5/c1-7(11)5-14-6(4-10)8(2,12)9(7,3)13/h6,10-13H,4-5H2,1-3H3
InChIKeyXHTALGGYZBLWAB-UHFFFAOYSA-N
MW206.24 g/mol
LogP-1.37
Rot. Bonds1

About 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol

2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol (PubChem CID 23530499) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol
PubChem CID23530499
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol
SMILESCC1(O)COC(CO)C(C)(O)C1(C)O
InChIInChI=1S/C9H18O5/c1-7(11)5-14-6(4-10)8(2,12)9(7,3)13/h6,10-13H,4-5H2,1-3H3
InChIKeyXHTALGGYZBLWAB-UHFFFAOYSA-N
XLogP-1.37
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol (CID 23530499) is 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol is CC1(O)COC(CO)C(C)(O)C1(C)O.
What is the InChIKey of 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol?
The InChIKey is XHTALGGYZBLWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-7(11)5-14-6(4-10)8(2,12)9(7,3)13/h6,10-13H,4-5H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol?
2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol has a molecular weight of 206.24 g/mol, XLogP of -1.37, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol is sourced from PubChem (CID 23530499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).