(2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane

C16H16O3 — CID 131844967

IUPAC(2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane
SMILESCOc1cc(OC)cc([C@@H]2O[C@H]2c2ccccc2)c1
InChIInChI=1S/C16H16O3/c1-17-13-8-12(9-14(10-13)18-2)16-15(19-16)11-6-4-3-5-7-11/h3-10,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyWKNMNSSEJVDUTP-HOTGVXAUSA-N
MW256.30 g/mol
LogP3.52
Rot. Bonds4

About (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane

(2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane (PubChem CID 131844967) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane
PubChem CID131844967
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane
SMILESCOc1cc(OC)cc([C@@H]2O[C@H]2c2ccccc2)c1
InChIInChI=1S/C16H16O3/c1-17-13-8-12(9-14(10-13)18-2)16-15(19-16)11-6-4-3-5-7-11/h3-10,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyWKNMNSSEJVDUTP-HOTGVXAUSA-N
XLogP3.52
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane?
The IUPAC name of (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane (CID 131844967) is (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane.
What is the SMILES notation for (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane?
The canonical SMILES for (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane is COc1cc(OC)cc([C@@H]2O[C@H]2c2ccccc2)c1.
What is the InChIKey of (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane?
The InChIKey is WKNMNSSEJVDUTP-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H16O3/c1-17-13-8-12(9-14(10-13)18-2)16-15(19-16)11-6-4-3-5-7-11/h3-10,15-16H,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane?
(2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane has a molecular weight of 256.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane is sourced from PubChem (CID 131844967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).