2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol

C10H20O7 — CID 12868144

IUPAC2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC1(CO)COC(C(CO)(CO)CO)OC1
InChIInChI=1S/C10H20O7/c11-1-9(2-12)6-16-8(17-7-9)10(3-13,4-14)5-15/h8,11-15H,1-7H2
InChIKeyHAFMWBNGZQAGCH-UHFFFAOYSA-N
MW252.26 g/mol
LogP-2.71
Rot. Bonds6

About 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol

2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 12868144) has the molecular formula C10H20O7 and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID12868144
Molecular FormulaC10H20O7
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Name2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC1(CO)COC(C(CO)(CO)CO)OC1
InChIInChI=1S/C10H20O7/c11-1-9(2-12)6-16-8(17-7-9)10(3-13,4-14)5-15/h8,11-15H,1-7H2
InChIKeyHAFMWBNGZQAGCH-UHFFFAOYSA-N
XLogP-2.71
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 5-2.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-Dioxane-5,5-dimethanol
CID 80373
beta3,beta3,beta9,beta9-Tetramethyl-2,4,8,10-tetraoxaspiro(5.5)undecane-3,9-diethanol
CID 7569008
1,3-Propanediol, 2,2'-[methylenebis(oxymethylene)]bis[2-(hydroxymethyl)-
CID 12637931
2-(1,3-Dioxan-2-yl)ethanol
CID 231974
1,3-Dioxane-2-ethanol, 5-ethyl-5-(hydroxymethyl)-beta,beta-dimethyl-
CID 21881827
5-Hydroxymethyl-2,2,5-trimethyl-1,3-dioxane
CID 373709
2,2-Dimethyl-5,5-bis(hydroxymethyl)-1,3-dioxane
CID 373708
beta,beta,5,5-Tetramethyl-1,3-dioxane-2-ethanol
CID 81723
2-(2-Hydroxyethyl)-4-hydroxy-1,3-dioxane
CID 11392858
(2,5-Dimethyl-1,3-dioxan-5-yl)methanol
CID 283991
5,5-Dimethyl-1,3-dioxane-2-ethanol
CID 4192179
3-(2-(1,3-Dioxan-2-yl)ethoxy)propan-1-ol
CID 13464117

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol (CID 12868144) is 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol is OCC1(CO)COC(C(CO)(CO)CO)OC1.
What is the InChIKey of 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is HAFMWBNGZQAGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O7/c11-1-9(2-12)6-16-8(17-7-9)10(3-13,4-14)5-15/h8,11-15H,1-7H2.
What are the key properties of 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol?
2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 252.26 g/mol, XLogP of -2.71, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 12868144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).