(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde

C13H16O4 — CID 57060202

IUPAC(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
SMILESCOc1ccc(COCC[C@@H]2O[C@@H]2C=O)cc1
InChIInChI=1S/C13H16O4/c1-15-11-4-2-10(3-5-11)9-16-7-6-12-13(8-14)17-12/h2-5,8,12-13H,6-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyLXLVAKOATIBNAY-QWHCGFSZSA-N
MW236.27 g/mol
LogP1.57
Rot. Bonds7

About (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde

(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde (PubChem CID 57060202) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
PubChem CID57060202
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
SMILESCOc1ccc(COCC[C@@H]2O[C@@H]2C=O)cc1
InChIInChI=1S/C13H16O4/c1-15-11-4-2-10(3-5-11)9-16-7-6-12-13(8-14)17-12/h2-5,8,12-13H,6-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyLXLVAKOATIBNAY-QWHCGFSZSA-N
XLogP1.57
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
CID 102400251
(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
CID 53495401
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
[2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-[(E)-1-trimethylsilylprop-1-en-2-yl]cyclopropyl]methanol
CID 132564594

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde?
The IUPAC name of (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde (CID 57060202) is (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde?
The canonical SMILES for (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde is COc1ccc(COCC[C@@H]2O[C@@H]2C=O)cc1.
What is the InChIKey of (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde?
The InChIKey is LXLVAKOATIBNAY-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-11-4-2-10(3-5-11)9-16-7-6-12-13(8-14)17-12/h2-5,8,12-13H,6-7,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde?
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde has a molecular weight of 236.27 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 57060202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).