[(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

C29H28O13 — CID 163099201

IUPAC[(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
SMILESC=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1
InChIInChI=1S/C29H28O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-6,8-10,12,16,21,23-25,28-35H,1,7,11H2/t16-,21+,23+,24-,25+,28+,29-/m1/s1
InChIKeyURCMCCJTOUPVTF-KABNBQLTSA-N
MW584.53 g/mol
LogP0.98
Rot. Bonds7

About [(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

[(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 (PubChem CID 163099201) has the molecular formula C29H28O13 and a molecular weight of 584.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163099201
Molecular FormulaC29H28O13
Molecular Weight584.53 g/mol
Exact Mass584.15
IUPAC Name[(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
SMILESC=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1
InChIInChI=1S/C29H28O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-6,8-10,12,16,21,23-25,28-35H,1,7,11H2/t16-,21+,23+,24-,25+,28+,29-/m1/s1
InChIKeyURCMCCJTOUPVTF-KABNBQLTSA-N
XLogP0.98
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(3S,4S)-4-ethenyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
CID 124680376
[(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
[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
[(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)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
CID 122232245
[(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
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate
CID 162811295
(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
5-ethenyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1,3-dione
CID 71585131
[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
CID 177496277
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 5488619

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1.
What is the InChIKey of [(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?
The InChIKey is URCMCCJTOUPVTF-KABNBQLTSA-N. The full InChI is InChI=1S/C29H28O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-6,8-10,12,16,21,23-25,28-35H,1,7,11H2/t16-,21+,23+,24-,25+,28+,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 584.53 g/mol, XLogP of 0.98, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163099201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).