[3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol

C12H22O5 — CID 117070726

IUPAC[3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol
SMILESC=C[C@@H](C)[C@H](OCOCCOC)C1OC1CO
InChIInChI=1S/C12H22O5/c1-4-9(2)11(12-10(7-13)17-12)16-8-15-6-5-14-3/h4,9-13H,1,5-8H2,2-3H3/t9-,10?,11+,12?/m1/s1
InChIKeyMDNXFYGLCTXUKL-ZYGVAYEYSA-N
MW246.30 g/mol
LogP0.57
Rot. Bonds10

About [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol

[3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol (PubChem CID 117070726) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol
PubChem CID117070726
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol
SMILESC=C[C@@H](C)[C@H](OCOCCOC)C1OC1CO
InChIInChI=1S/C12H22O5/c1-4-9(2)11(12-10(7-13)17-12)16-8-15-6-5-14-3/h4,9-13H,1,5-8H2,2-3H3/t9-,10?,11+,12?/m1/s1
InChIKeyMDNXFYGLCTXUKL-ZYGVAYEYSA-N
XLogP0.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde
CID 95565609
2-(2-methoxyethoxymethoxy)pent-4-en-1-ol
CID 74389573
4-(2-methoxyethoxymethoxy)pent-2-en-1-ol
CID 71346102
2-(2-methoxyethoxymethoxy)propanal
CID 13202440
[(2R,3S)-3-[(1S)-1-(methoxymethoxy)pentadecyl]oxiran-2-yl]methanol
CID 102185892
1-(2-methoxyethoxymethoxy)-N,N-bis[1-(2-methoxyethoxymethoxy)ethyl]ethanamine
CID 87791179
[(2R,3R)-3-[5-(2-methoxyethoxymethoxy)pent-3-ynyl]oxiran-2-yl]methanol
CID 11806862
methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate
CID 25180401
[(2R,3S)-2-(2-methoxyethoxymethoxy)-3-[(2S,3R)-3-methyloxiran-2-yl]butoxy]-tri(propan-2-yl)silane
CID 101369907
(3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol
CID 71492074
(3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hept-1-en-4-ol
CID 123553696
(1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol
CID 10626455

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol?
The IUPAC name of [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol (CID 117070726) is [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol.
What is the SMILES notation for [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol?
The canonical SMILES for [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol is C=C[C@@H](C)[C@H](OCOCCOC)C1OC1CO.
What is the InChIKey of [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol?
The InChIKey is MDNXFYGLCTXUKL-ZYGVAYEYSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-9(2)11(12-10(7-13)17-12)16-8-15-6-5-14-3/h4,9-13H,1,5-8H2,2-3H3/t9-,10?,11+,12?/m1/s1.
What are the key properties of [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol?
[3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol has a molecular weight of 246.30 g/mol, XLogP of 0.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol is sourced from PubChem (CID 117070726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).