3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol

C9H18O5 — CID 18689537

IUPAC3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol
SMILESCC1(CO)COCC(CO)(CO)C1O
InChIInChI=1S/C9H18O5/c1-8(2-10)5-14-6-9(3-11,4-12)7(8)13/h7,10-13H,2-6H2,1H3
InChIKeyWEROENQAZTWUSI-UHFFFAOYSA-N
MW206.24 g/mol
LogP-1.65
Rot. Bonds3

About 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol

3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol (PubChem CID 18689537) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol.

Molecular Properties

Compound Name3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol
PubChem CID18689537
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol
SMILESCC1(CO)COCC(CO)(CO)C1O
InChIInChI=1S/C9H18O5/c1-8(2-10)5-14-6-9(3-11,4-12)7(8)13/h7,10-13H,2-6H2,1H3
InChIKeyWEROENQAZTWUSI-UHFFFAOYSA-N
XLogP-1.65
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol?
The IUPAC name of 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol (CID 18689537) is 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol.
What is the SMILES notation for 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol?
The canonical SMILES for 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol is CC1(CO)COCC(CO)(CO)C1O.
What is the InChIKey of 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol?
The InChIKey is WEROENQAZTWUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-8(2-10)5-14-6-9(3-11,4-12)7(8)13/h7,10-13H,2-6H2,1H3.
What are the key properties of 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol?
3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol has a molecular weight of 206.24 g/mol, XLogP of -1.65, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-tris(hydroxymethyl)-5-methyloxan-4-ol is sourced from PubChem (CID 18689537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).