2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol

C7H14O5 — CID 176977365

IUPAC2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol
SMILESCC(O)C(CO)OC1OC1CO
InChIInChI=1S/C7H14O5/c1-4(10)5(2-8)11-7-6(3-9)12-7/h4-10H,2-3H2,1H3
InChIKeyPDGJWBFMDLOYED-UHFFFAOYSA-N
MW178.18 g/mol
LogP-1.54
Rot. Bonds5

About 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol

2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol (PubChem CID 176977365) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol
PubChem CID176977365
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol
SMILESCC(O)C(CO)OC1OC1CO
InChIInChI=1S/C7H14O5/c1-4(10)5(2-8)11-7-6(3-9)12-7/h4-10H,2-3H2,1H3
InChIKeyPDGJWBFMDLOYED-UHFFFAOYSA-N
XLogP-1.54
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123185518
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91852173
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
(2S,3R,4R)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,5-tetrol
CID 91862445
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,3S,4R,5S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
CID 147102507
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S)-1,4,5-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]oxyoxane-3,4,5-triol
CID 91844993
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol?
The IUPAC name of 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol (CID 176977365) is 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol.
What is the SMILES notation for 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol?
The canonical SMILES for 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol is CC(O)C(CO)OC1OC1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol?
The InChIKey is PDGJWBFMDLOYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-4(10)5(2-8)11-7-6(3-9)12-7/h4-10H,2-3H2,1H3.
What are the key properties of 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol?
2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol has a molecular weight of 178.18 g/mol, XLogP of -1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol is sourced from PubChem (CID 176977365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).