[2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C35H40O19 — CID 72818904

IUPAC[2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2OC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2-c2cccc(O)c2)OC=C2C(=O)OCCC21O
InChIInChI=1S/C35H40O19/c1-2-18-32(49-13-19-30(45)48-7-6-35(18,19)47)54-34-29(27(43)25(41)22(12-37)52-34)53-31(46)23-17(14-4-3-5-15(38)8-14)9-16(10-20(23)39)50-33-28(44)26(42)24(40)21(11-36)51-33/h2-5,8-10,13,18,21-22,24-29,32-34,36-44,47H,1,6-7,11-12H2
InChIKeyUJKNULPPIYDFAE-UHFFFAOYSA-N
MW764.69 g/mol
LogP-2.36
Rot. Bonds10

About [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 72818904) has the molecular formula C35H40O19 and a molecular weight of 764.69 g/mol. Its IUPAC name is [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID72818904
Molecular FormulaC35H40O19
Molecular Weight764.69 g/mol
Exact Mass764.22
IUPAC Name[2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2OC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2-c2cccc(O)c2)OC=C2C(=O)OCCC21O
InChIInChI=1S/C35H40O19/c1-2-18-32(49-13-19-30(45)48-7-6-35(18,19)47)54-34-29(27(43)25(41)22(12-37)52-34)53-31(46)23-17(14-4-3-5-15(38)8-14)9-16(10-20(23)39)50-33-28(44)26(42)24(40)21(11-36)51-33/h2-5,8-10,13,18,21-22,24-29,32-34,36-44,47H,1,6-7,11-12H2
InChIKeyUJKNULPPIYDFAE-UHFFFAOYSA-N
XLogP-2.36
TPSA301.05 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.69
LogP ≤ 5-2.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 163029438
(3R,4S,4aS)-4-ethenyl-4a-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
CID 125038541
[2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 74029808
[(2R,3S,4R,5R,6S)-2-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
CID 163099201
[(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 154496630
[(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate
CID 162818117
[(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate
CID 50990588
[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate
CID 163004453
(3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
CID 163061571
(3S,4S,4aS)-4-ethenyl-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
CID 154497536
1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318
2-hydroxy-6-(2-phenylethenyl)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163090868

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 72818904) is [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is C=CC1C(OC2OC(CO)C(O)C(O)C2OC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2-c2cccc(O)c2)OC=C2C(=O)OCCC21O.
What is the InChIKey of [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is UJKNULPPIYDFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O19/c1-2-18-32(49-13-19-30(45)48-7-6-35(18,19)47)54-34-29(27(43)25(41)22(12-37)52-34)53-31(46)23-17(14-4-3-5-15(38)8-14)9-16(10-20(23)39)50-33-28(44)26(42)24(40)21(11-36)51-33/h2-5,8-10,13,18,21-22,24-29,32-34,36-44,47H,1,6-7,11-12H2.
What are the key properties of [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
[2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 764.69 g/mol, XLogP of -2.36, 10 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 72818904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).