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

C16H24O5 — CID 16746020

IUPAC(1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol
SMILESCOC(C[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H24O5/c1-11(20-10-12-7-5-4-6-8-12)15(17)16-13(21-16)9-14(18-2)19-3/h4-8,11,13-17H,9-10H2,1-3H3/t11-,13-,15-,16-/m0/s1
InChIKeySUCMYWUMZFCVRZ-MZGVZZPPSA-N
MW296.36 g/mol
LogP1.73
Rot. Bonds9

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

(1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol (PubChem CID 16746020) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol
PubChem CID16746020
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol
SMILESCOC(C[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H24O5/c1-11(20-10-12-7-5-4-6-8-12)15(17)16-13(21-16)9-14(18-2)19-3/h4-8,11,13-17H,9-10H2,1-3H3/t11-,13-,15-,16-/m0/s1
InChIKeySUCMYWUMZFCVRZ-MZGVZZPPSA-N
XLogP1.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
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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Related Compounds

(2R,4S)-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]pentan-2-ol
CID 11811094
(3S,5R,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol
CID 24747717
(3R,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol
CID 24747722
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
(2S,3S)-3-methyl-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]butan-2-ol
CID 11111788
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
(2S,3S)-3-phenylmethoxy-1-(2-prop-2-enylphenyl)butan-2-ol
CID 57030159
bis[(2R,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 102597561
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol?
The IUPAC name of (1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol (CID 16746020) is (1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol.
What is the SMILES notation for (1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol?
The canonical SMILES for (1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol is COC(C[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC.
What is the InChIKey of (1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol?
The InChIKey is SUCMYWUMZFCVRZ-MZGVZZPPSA-N. The full InChI is InChI=1S/C16H24O5/c1-11(20-10-12-7-5-4-6-8-12)15(17)16-13(21-16)9-14(18-2)19-3/h4-8,11,13-17H,9-10H2,1-3H3/t11-,13-,15-,16-/m0/s1.
What are the key properties of (1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol?
(1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol has a molecular weight of 296.36 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol is sourced from PubChem (CID 16746020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).