bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate

C9H22O5 — CID 159169454

IUPACbis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate
SMILESCC1CO1.CC1CO1.C[C@@H](O)CO.O
InChIInChI=1S/C3H8O2.2C3H6O.H2O/c1-3(5)2-4;2*1-3-2-4-3;/h3-5H,2H2,1H3;2*3H,2H2,1H3;1H2/t3-;;;/m1.../s1
InChIKeyPTGYZMKXRRTOGQ-HKYUIQSLSA-N
MW210.27 g/mol
LogP-0.65
Rot. Bonds1

About bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate

bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate (PubChem CID 159169454) has the molecular formula C9H22O5 and a molecular weight of 210.27 g/mol. Its IUPAC name is bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate.

Molecular Properties

Compound Namebis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate
PubChem CID159169454
Molecular FormulaC9H22O5
Molecular Weight210.27 g/mol
Exact Mass210.15
IUPAC Namebis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate
SMILESCC1CO1.CC1CO1.C[C@@H](O)CO.O
InChIInChI=1S/C3H8O2.2C3H6O.H2O/c1-3(5)2-4;2*1-3-2-4-3;/h3-5H,2H2,1H3;2*3H,2H2,1H3;1H2/t3-;;;/m1.../s1
InChIKeyPTGYZMKXRRTOGQ-HKYUIQSLSA-N
XLogP-0.65
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

butan-2-ol;2-methyloxirane
CID 161079441
CID 158929584
CID 158929584
propane-1,2-diol
CID 23506506
2-methyloxirane;oxirane;propan-2-ol
CID 22467713
methanamine;2-methyloxirane;pentan-2-ol
CID 159958720
hexane-1,2,3,4,5,6-hexol;2-methyloxirane;oxirane
CID 174373260
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790
oxirane;propane;propane-1,2-diol
CID 174282162
ethanamine;1-(ethylamino)propan-2-ol;2-methyloxirane
CID 161310454
3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane
CID 174854855
methanol;propane-1,2-diol;hydrochloride
CID 88632623

Frequently Asked Questions

What is the IUPAC name of bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate?
The IUPAC name of bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate (CID 159169454) is bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate.
What is the SMILES notation for bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate?
The canonical SMILES for bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate is CC1CO1.CC1CO1.C[C@@H](O)CO.O.
What is the InChIKey of bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate?
The InChIKey is PTGYZMKXRRTOGQ-HKYUIQSLSA-N. The full InChI is InChI=1S/C3H8O2.2C3H6O.H2O/c1-3(5)2-4;2*1-3-2-4-3;/h3-5H,2H2,1H3;2*3H,2H2,1H3;1H2/t3-;;;/m1.../s1.
What are the key properties of bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate?
bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate has a molecular weight of 210.27 g/mol, XLogP of -0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate is sourced from PubChem (CID 159169454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).