(2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one

C16H22O5 — CID 24747742

IUPAC(2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one
SMILESCOC(C[C@@H]1O[C@@H]1C(=O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H22O5/c1-11(20-10-12-7-5-4-6-8-12)15(17)16-13(21-16)9-14(18-2)19-3/h4-8,11,13-14,16H,9-10H2,1-3H3/t11-,13-,16-/m0/s1
InChIKeyZOBBKJUVSAWLEA-RBOXIYTFSA-N
MW294.35 g/mol
LogP1.94
Rot. Bonds9

About (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one

(2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one (PubChem CID 24747742) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one
PubChem CID24747742
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one
SMILESCOC(C[C@@H]1O[C@@H]1C(=O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H22O5/c1-11(20-10-12-7-5-4-6-8-12)15(17)16-13(21-16)9-14(18-2)19-3/h4-8,11,13-14,16H,9-10H2,1-3H3/t11-,13-,16-/m0/s1
InChIKeyZOBBKJUVSAWLEA-RBOXIYTFSA-N
XLogP1.94
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one?
The IUPAC name of (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one (CID 24747742) is (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one.
What is the SMILES notation for (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one?
The canonical SMILES for (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one is COC(C[C@@H]1O[C@@H]1C(=O)[C@H](C)OCc1ccccc1)OC.
What is the InChIKey of (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one?
The InChIKey is ZOBBKJUVSAWLEA-RBOXIYTFSA-N. The full InChI is InChI=1S/C16H22O5/c1-11(20-10-12-7-5-4-6-8-12)15(17)16-13(21-16)9-14(18-2)19-3/h4-8,11,13-14,16H,9-10H2,1-3H3/t11-,13-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one?
(2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one has a molecular weight of 294.35 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one is sourced from PubChem (CID 24747742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).