(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol

C15H22O3 — CID 71540760

IUPAC(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol
SMILESC/C(=C\COCc1ccccc1)[C@H](O)[C@H](C)CO
InChIInChI=1S/C15H22O3/c1-12(15(17)13(2)10-16)8-9-18-11-14-6-4-3-5-7-14/h3-8,13,15-17H,9-11H2,1-2H3/b12-8+/t13-,15+/m1/s1
InChIKeyXZFMWWMIDHRYAS-CSPHYMHISA-N
MW250.34 g/mol
LogP2.14
Rot. Bonds7

About (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol

(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol (PubChem CID 71540760) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol
PubChem CID71540760
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol
SMILESC/C(=C\COCc1ccccc1)[C@H](O)[C@H](C)CO
InChIInChI=1S/C15H22O3/c1-12(15(17)13(2)10-16)8-9-18-11-14-6-4-3-5-7-14/h3-8,13,15-17H,9-11H2,1-2H3/b12-8+/t13-,15+/m1/s1
InChIKeyXZFMWWMIDHRYAS-CSPHYMHISA-N
XLogP2.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
CID 69233656
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
CID 164675342
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
3-bromobut-2-enoxymethylbenzene
CID 85427694
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
CID 101336587
(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
CID 145494424
(Z)-1-bromo-3-phenylmethoxyprop-1-en-1-ol
CID 174340205
[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
CID 66937908
2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
CID 71340836
2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol?
The IUPAC name of (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol (CID 71540760) is (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol.
What is the SMILES notation for (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol?
The canonical SMILES for (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol is C/C(=C\COCc1ccccc1)[C@H](O)[C@H](C)CO.
What is the InChIKey of (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol?
The InChIKey is XZFMWWMIDHRYAS-CSPHYMHISA-N. The full InChI is InChI=1S/C15H22O3/c1-12(15(17)13(2)10-16)8-9-18-11-14-6-4-3-5-7-14/h3-8,13,15-17H,9-11H2,1-2H3/b12-8+/t13-,15+/m1/s1.
What are the key properties of (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol?
(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol has a molecular weight of 250.34 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol is sourced from PubChem (CID 71540760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).