(2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde

C12H20O5 — CID 95565609

IUPAC(2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde
SMILESC=C[C@@H](C)[C@H](OCOCCOC)[C@@H]1O[C@@H]1C=O
InChIInChI=1S/C12H20O5/c1-4-9(2)11(12-10(7-13)17-12)16-8-15-6-5-14-3/h4,7,9-12H,1,5-6,8H2,2-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyDGFQIKTZFLLPID-WISYIIOYSA-N
MW244.29 g/mol
LogP0.78
Rot. Bonds10

About (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde

(2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde (PubChem CID 95565609) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde
PubChem CID95565609
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde
SMILESC=C[C@@H](C)[C@H](OCOCCOC)[C@@H]1O[C@@H]1C=O
InChIInChI=1S/C12H20O5/c1-4-9(2)11(12-10(7-13)17-12)16-8-15-6-5-14-3/h4,7,9-12H,1,5-6,8H2,2-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyDGFQIKTZFLLPID-WISYIIOYSA-N
XLogP0.78
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxiran-2-yl]methanol
CID 117070726
2-(2-methoxyethoxymethoxy)propanal
CID 13202440
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
1-(2-methoxyethoxymethoxy)-N,N-bis[1-(2-methoxyethoxymethoxy)ethyl]ethanamine
CID 87791179
2-(2-methoxyethoxymethoxy)pent-4-en-1-ol
CID 74389573
4-(2-methoxyethoxymethoxy)pent-2-en-1-ol
CID 71346102
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)acetaldehyde
CID 11149311
(4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
CID 101352347
[(E,1R,4S)-4-(2-methoxyethoxymethoxy)-1-phenylpent-2-enyl] methyl carbonate
CID 10615961
[(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate
CID 44556691
3-(2-methoxyethoxymethoxy)pent-1-yne
CID 12043596

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde?
The IUPAC name of (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde (CID 95565609) is (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde?
The canonical SMILES for (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde is C=C[C@@H](C)[C@H](OCOCCOC)[C@@H]1O[C@@H]1C=O.
What is the InChIKey of (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde?
The InChIKey is DGFQIKTZFLLPID-WISYIIOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-9(2)11(12-10(7-13)17-12)16-8-15-6-5-14-3/h4,7,9-12H,1,5-6,8H2,2-3H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde?
(2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 0.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 95565609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).