2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C18H34O9 — CID 160886670

IUPAC2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC(OCC1CO1)C(COCC1CO1)OCC1CO1.CCC(CO)(CO)CO
InChIInChI=1S/C12H20O6.C6H14O3/c1(13-3-10-5-16-10)9(15-7-12-8-18-12)2-14-4-11-6-17-11;1-2-6(3-7,4-8)5-9/h9-12H,1-8H2;7-9H,2-5H2,1H3
InChIKeySNSNMSDWMHVRIW-UHFFFAOYSA-N
MW394.46 g/mol
LogP-1.04
Rot. Bonds15

About 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 160886670) has the molecular formula C18H34O9 and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID160886670
Molecular FormulaC18H34O9
Molecular Weight394.46 g/mol
Exact Mass394.22
IUPAC Name2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC(OCC1CO1)C(COCC1CO1)OCC1CO1.CCC(CO)(CO)CO
InChIInChI=1S/C12H20O6.C6H14O3/c1(13-3-10-5-16-10)9(15-7-12-8-18-12)2-14-4-11-6-17-11;1-2-6(3-7,4-8)5-9/h9-12H,1-8H2;7-9H,2-5H2,1H3
InChIKeySNSNMSDWMHVRIW-UHFFFAOYSA-N
XLogP-1.04
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 57370814
(2S)-2-[[1-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 76966856
(2S)-2-[[1-(oxiran-2-ylmethoxy)-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 155237775
(2R)-2-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-1-ol
CID 93477933
2-[1-(oxiran-2-ylmethoxy)hexan-2-yloxymethyl]oxirane
CID 71413330
2-[[1-(ethoxymethoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
CID 134214462
2,3-bis(oxiran-2-ylmethoxy)propan-1-ol;2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane
CID 158197483
2-[[5,5,5-trifluoro-1-(oxiran-2-ylmethoxy)pentan-2-yl]oxymethyl]oxirane
CID 139989516
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 59991511
ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87071861
2-(icosan-9-yloxymethyl)oxirane
CID 19926010
2-[[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
CID 139989576

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 160886670) is 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is C(OCC1CO1)C(COCC1CO1)OCC1CO1.CCC(CO)(CO)CO.
What is the InChIKey of 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is SNSNMSDWMHVRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6.C6H14O3/c1(13-3-10-5-16-10)9(15-7-12-8-18-12)2-14-4-11-6-17-11;1-2-6(3-7,4-8)5-9/h9-12H,1-8H2;7-9H,2-5H2,1H3.
What are the key properties of 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 394.46 g/mol, XLogP of -1.04, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 160886670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).