(2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol

C21H32O8 — CID 145018621

IUPAC(2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol
SMILESC=Cc1ccc(COCC2O[C@H](O)CC(O)[C@@H]2O)cc1.OCC1CC(O)CCO1
InChIInChI=1S/C15H20O5.C6H12O3/c1-2-10-3-5-11(6-4-10)8-19-9-13-15(18)12(16)7-14(17)20-13;7-4-6-3-5(8)1-2-9-6/h2-6,12-18H,1,7-9H2;5-8H,1-4H2/t12?,13?,14-,15-;/m0./s1
InChIKeyCIHWOQYAADWQKE-VCTCLRRBSA-N
MW412.48 g/mol
LogP0.19
Rot. Bonds6

About (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol

(2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol (PubChem CID 145018621) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol
PubChem CID145018621
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name(2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol
SMILESC=Cc1ccc(COCC2O[C@H](O)CC(O)[C@@H]2O)cc1.OCC1CC(O)CCO1
InChIInChI=1S/C15H20O5.C6H12O3/c1-2-10-3-5-11(6-4-10)8-19-9-13-15(18)12(16)7-14(17)20-13;7-4-6-3-5(8)1-2-9-6/h2-6,12-18H,1,7-9H2;5-8H,1-4H2/t12?,13?,14-,15-;/m0./s1
InChIKeyCIHWOQYAADWQKE-VCTCLRRBSA-N
XLogP0.19
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol with MolForge

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Related Compounds

(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464
(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
(4-ethenylphenyl)methoxymethylsilane
CID 159198884
6-[(4-methoxyphenyl)methoxymethyl]-4-prop-2-enoxyoxane-2,3,5-triol
CID 171126360
4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde
CID 97294037
[4-(phenylmethoxymethyl)-1,3-dioxan-2-yl]methanol
CID 23452412
5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate
CID 168895976
2-[(4-prop-2-enylphenyl)methoxymethyl]oxirane
CID 22561280
(4R,5R)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-ol
CID 159970118
(2S,3S,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-3-(prop-2-enylamino)oxolan-2-ol
CID 25023230

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol (CID 145018621) is (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol is C=Cc1ccc(COCC2O[C@H](O)CC(O)[C@@H]2O)cc1.OCC1CC(O)CCO1.
What is the InChIKey of (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol?
The InChIKey is CIHWOQYAADWQKE-VCTCLRRBSA-N. The full InChI is InChI=1S/C15H20O5.C6H12O3/c1-2-10-3-5-11(6-4-10)8-19-9-13-15(18)12(16)7-14(17)20-13;7-4-6-3-5(8)1-2-9-6/h2-6,12-18H,1,7-9H2;5-8H,1-4H2/t12?,13?,14-,15-;/m0./s1.
What are the key properties of (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol?
(2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol has a molecular weight of 412.48 g/mol, XLogP of 0.19, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-6-[(4-ethenylphenyl)methoxymethyl]oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 145018621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).