(E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol

C26H34O5 — CID 101233356

IUPAC(E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol
SMILESCOc1ccc(COC[C@H]2O[C@H]2C/C=C/CCC[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C26H34O5/c1-28-24-15-13-22(14-16-24)18-30-20-26-25(31-26)12-8-3-2-7-11-23(27)19-29-17-21-9-5-4-6-10-21/h3-6,8-10,13-16,23,25-27H,2,7,11-12,17-20H2,1H3/b8-3+/t23-,25-,26+/m0/s1
InChIKeyQDVGKINVEFHXJH-QWPJCFRBSA-N
MW426.55 g/mol
LogP4.67
Rot. Bonds15

About (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol

(E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol (PubChem CID 101233356) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol.

Molecular Properties

Compound Name(E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol
PubChem CID101233356
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol
SMILESCOc1ccc(COC[C@H]2O[C@H]2C/C=C/CCC[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C26H34O5/c1-28-24-15-13-22(14-16-24)18-30-20-26-25(31-26)12-8-3-2-7-11-23(27)19-29-17-21-9-5-4-6-10-21/h3-6,8-10,13-16,23,25-27H,2,7,11-12,17-20H2,1H3/b8-3+/t23-,25-,26+/m0/s1
InChIKeyQDVGKINVEFHXJH-QWPJCFRBSA-N
XLogP4.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol
CID 25195009
1-[(4-methoxyphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 170992001
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010
(2R)-1-[[(2R)-butan-2-yl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732497
(2R)-1-phenylmethoxy-3-[(2S,3R)-3-(phenylsulfanylmethyl)oxiran-2-yl]propan-2-ol
CID 10860500
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158

Frequently Asked Questions

What is the IUPAC name of (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol?
The IUPAC name of (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol (CID 101233356) is (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol.
What is the SMILES notation for (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol?
The canonical SMILES for (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol is COc1ccc(COC[C@H]2O[C@H]2C/C=C/CCC[C@H](O)COCc2ccccc2)cc1.
What is the InChIKey of (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol?
The InChIKey is QDVGKINVEFHXJH-QWPJCFRBSA-N. The full InChI is InChI=1S/C26H34O5/c1-28-24-15-13-22(14-16-24)18-30-20-26-25(31-26)12-8-3-2-7-11-23(27)19-29-17-21-9-5-4-6-10-21/h3-6,8-10,13-16,23,25-27H,2,7,11-12,17-20H2,1H3/b8-3+/t23-,25-,26+/m0/s1.
What are the key properties of (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol?
(E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol has a molecular weight of 426.55 g/mol, XLogP of 4.67, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol is sourced from PubChem (CID 101233356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).