(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde

C12H14O3 — CID 131847944

IUPAC(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
SMILESO=C[C@H]1O[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C12H14O3/c13-8-12-11(15-12)6-7-14-9-10-4-2-1-3-5-10/h1-5,8,11-12H,6-7,9H2/t11-,12-/m1/s1
InChIKeyGLVYRGBFBFOBQS-VXGBXAGGSA-N
MW206.24 g/mol
LogP1.56
Rot. Bonds6

About (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde

(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde (PubChem CID 131847944) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
PubChem CID131847944
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
SMILESO=C[C@H]1O[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C12H14O3/c13-8-12-11(15-12)6-7-14-9-10-4-2-1-3-5-10/h1-5,8,11-12H,6-7,9H2/t11-,12-/m1/s1
InChIKeyGLVYRGBFBFOBQS-VXGBXAGGSA-N
XLogP1.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde
CID 174752217
(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde;(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 88606195
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
(2S,3S,4R,5S)-5-deuterio-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10788908
(2R,3S,4R,5S)-5-deuterio-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10598895
(R)-phenyl-[(2S,3R)-3-(2-phenylmethoxyethyl)oxiran-2-yl]methanol
CID 102281687
(2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde
CID 10904399
2-(3-phenylmethoxypropoxy)acetaldehyde
CID 135080827

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde?
The IUPAC name of (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde (CID 131847944) is (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde?
The canonical SMILES for (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde is O=C[C@H]1O[C@@H]1CCOCc1ccccc1.
What is the InChIKey of (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde?
The InChIKey is GLVYRGBFBFOBQS-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14O3/c13-8-12-11(15-12)6-7-14-9-10-4-2-1-3-5-10/h1-5,8,11-12H,6-7,9H2/t11-,12-/m1/s1.
What are the key properties of (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde?
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde has a molecular weight of 206.24 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde is sourced from PubChem (CID 131847944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).