[3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate

C33H36O15 — CID 162984493

IUPAC[3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(Oc2ccccc2C(=O)COc2ccccc2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C33H36O15/c34-14-23-25(36)27(38)29(40)33(47-23)46-22-13-7-6-12-21(22)43-15-19(35)18-10-4-5-11-20(18)45-32-30(41)28(39)26(37)24(48-32)16-44-31(42)17-8-2-1-3-9-17/h1-13,23-30,32-34,36-41H,14-16H2
InChIKeyQBFSTDLZBFGTHC-UHFFFAOYSA-N
MW672.64 g/mol
LogP-0.83
Rot. Bonds12

About [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate

[3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate (PubChem CID 162984493) has the molecular formula C33H36O15 and a molecular weight of 672.64 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate
PubChem CID162984493
Molecular FormulaC33H36O15
Molecular Weight672.64 g/mol
Exact Mass672.21
IUPAC Name[3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(Oc2ccccc2C(=O)COc2ccccc2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C33H36O15/c34-14-23-25(36)27(38)29(40)33(47-23)46-22-13-7-6-12-21(22)43-15-19(35)18-10-4-5-11-20(18)45-32-30(41)28(39)26(37)24(48-32)16-44-31(42)17-8-2-1-3-9-17/h1-13,23-30,32-34,36-41H,14-16H2
InChIKeyQBFSTDLZBFGTHC-UHFFFAOYSA-N
XLogP-0.83
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 5-0.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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Related Compounds

1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
CID 44571390
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 14311133
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 71717239
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2R,3S,4S,5R,6S)-6-(2-formyl-4-hydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 57409244
[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 24879693
[5-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate
CID 91864486

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate (CID 162984493) is [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate is O=C(OCC1OC(Oc2ccccc2C(=O)COc2ccccc2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate?
The InChIKey is QBFSTDLZBFGTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O15/c34-14-23-25(36)27(38)29(40)33(47-23)46-22-13-7-6-12-21(22)43-15-19(35)18-10-4-5-11-20(18)45-32-30(41)28(39)26(37)24(48-32)16-44-31(42)17-8-2-1-3-9-17/h1-13,23-30,32-34,36-41H,14-16H2.
What are the key properties of [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate?
[3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate has a molecular weight of 672.64 g/mol, XLogP of -0.83, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 162984493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).