3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol

C9H18O5 — CID 504288

IUPAC3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol
SMILESCC1(C)OCC(CO)(CC(O)CO)O1
InChIInChI=1S/C9H18O5/c1-8(2)13-6-9(5-11,14-8)3-7(12)4-10/h7,10-12H,3-6H2,1-2H3
InChIKeyGMIRDBQPODKBHV-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.76
Rot. Bonds4

About 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol

3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol (PubChem CID 504288) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol
PubChem CID504288
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol
SMILESCC1(C)OCC(CO)(CC(O)CO)O1
InChIInChI=1S/C9H18O5/c1-8(2)13-6-9(5-11,14-8)3-7(12)4-10/h7,10-12H,3-6H2,1-2H3
InChIKeyGMIRDBQPODKBHV-UHFFFAOYSA-N
XLogP-0.76
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Isobutyl-2-methyl-1,3-dioxolane-4-methanol
CID 21869
beta-D-Fructofuranoside, ethyl
CID 11769694
Butyl fructofuranoside
CID 13386213
Ethyl alpha-D-fructofuranoside
CID 133590
(R)-((R)-2,2-Dimethyl-1,3-dioxolan-4-yl)((S)-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 10944310
beta-D-Hamamelofuranose
CID 92466474
n-Butyl |A-D-fructofuranoside
CID 13386214
2-[5-(1-Hydroxy-1-methylethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propanol
CID 380759
(S)-4-(2-Hydroxyethyl)-2,2-diisopropyl-1,3-dioxolane
CID 54467051
[2-Carboxyoxy-3-[4-(carboxyoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] hydrogen carbonate
CID 504289
2-Butoxy-2,5-bis(hydroxymethyl)-tetrahydrofurane-3,4-diol
CID 13386212
Ethyl D-fructofuranoside
CID 54008536

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol (CID 504288) is 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol is CC1(C)OCC(CO)(CC(O)CO)O1.
What is the InChIKey of 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol?
The InChIKey is GMIRDBQPODKBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-8(2)13-6-9(5-11,14-8)3-7(12)4-10/h7,10-12H,3-6H2,1-2H3.
What are the key properties of 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol?
3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol has a molecular weight of 206.24 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-diol is sourced from PubChem (CID 504288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).