methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate

C25H36O11 — CID 162845246

IUPACmethyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
SMILESCOC(=O)Cc1cc(O)c(C=C[C@]2(C)CC[C@@H](C(C)(C)O)O2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H36O11/c1-24(2,32)18-6-8-25(3,36-18)7-5-13-10-16(14(9-15(13)27)11-19(28)33-4)34-23-22(31)21(30)20(29)17(12-26)35-23/h5,7,9-10,17-18,20-23,26-27,29-32H,6,8,11-12H2,1-4H3/t17-,18+,20-,21+,22-,23-,25-/m1/s1
InChIKeyOXQRNKCCMKNYOF-ZSRYADIQSA-N
MW512.55 g/mol
LogP0.01
Rot. Bonds8

About methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate

methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate (PubChem CID 162845246) has the molecular formula C25H36O11 and a molecular weight of 512.55 g/mol. Its IUPAC name is methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
PubChem CID162845246
Molecular FormulaC25H36O11
Molecular Weight512.55 g/mol
Exact Mass512.23
IUPAC Namemethyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
SMILESCOC(=O)Cc1cc(O)c(C=C[C@]2(C)CC[C@@H](C(C)(C)O)O2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H36O11/c1-24(2,32)18-6-8-25(3,36-18)7-5-13-10-16(14(9-15(13)27)11-19(28)33-4)34-23-22(31)21(30)20(29)17(12-26)35-23/h5,7,9-10,17-18,20-23,26-27,29-32H,6,8,11-12H2,1-4H3/t17-,18+,20-,21+,22-,23-,25-/m1/s1
InChIKeyOXQRNKCCMKNYOF-ZSRYADIQSA-N
XLogP0.01
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate with MolForge

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Related Compounds

1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-hydroxy-3-methylpentanedioate
CID 102317281
(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162985840
butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
CID 162855179
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
CID 69018697
4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
CID 162952071
methyl (E)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 11222008
methyl 3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163042870
2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid
CID 75032995
[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate
CID 72683312
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490
methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate?
The IUPAC name of methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate (CID 162845246) is methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate.
What is the SMILES notation for methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate?
The canonical SMILES for methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate is COC(=O)Cc1cc(O)c(C=C[C@]2(C)CC[C@@H](C(C)(C)O)O2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate?
The InChIKey is OXQRNKCCMKNYOF-ZSRYADIQSA-N. The full InChI is InChI=1S/C25H36O11/c1-24(2,32)18-6-8-25(3,36-18)7-5-13-10-16(14(9-15(13)27)11-19(28)33-4)34-23-22(31)21(30)20(29)17(12-26)35-23/h5,7,9-10,17-18,20-23,26-27,29-32H,6,8,11-12H2,1-4H3/t17-,18+,20-,21+,22-,23-,25-/m1/s1.
What are the key properties of methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate?
methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate has a molecular weight of 512.55 g/mol, XLogP of 0.01, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate is sourced from PubChem (CID 162845246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).