3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate

C39H50O19 — CID 162839111

IUPAC3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate
SMILESCOc1cc(C=CCOC(=O)CC(C)(CC(C)=O)OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C39H50O19/c1-20(41)16-39(2,58-38-35(50)33(48)31(46)27(56-38)19-54-28(43)12-9-21-7-10-23(42)11-8-21)17-29(44)53-13-5-6-22-14-24(51-3)36(25(15-22)52-4)57-37-34(49)32(47)30(45)26(18-40)55-37/h5-12,14-15,26-27,30-35,37-38,40,42,45-50H,13,16-19H2,1-4H3
InChIKeyOOSTZZQJCZKMTG-UHFFFAOYSA-N
MW822.81 g/mol
LogP-0.65
Rot. Bonds18

About 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate

3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate (PubChem CID 162839111) has the molecular formula C39H50O19 and a molecular weight of 822.81 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate
PubChem CID162839111
Molecular FormulaC39H50O19
Molecular Weight822.81 g/mol
Exact Mass822.29
IUPAC Name3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate
SMILESCOc1cc(C=CCOC(=O)CC(C)(CC(C)=O)OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C39H50O19/c1-20(41)16-39(2,58-38-35(50)33(48)31(46)27(56-38)19-54-28(43)12-9-21-7-10-23(42)11-8-21)17-29(44)53-13-5-6-22-14-24(51-3)36(25(15-22)52-4)57-37-34(49)32(47)30(45)26(18-40)55-37/h5-12,14-15,26-27,30-35,37-38,40,42,45-50H,13,16-19H2,1-4H3
InChIKeyOOSTZZQJCZKMTG-UHFFFAOYSA-N
XLogP-0.65
TPSA286.89 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.81
LogP ≤ 5-0.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate 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
[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
[3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74977025
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate chloride
CID 166642508
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-[3-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162972665
[(2R,3S,4S,5R,6S)-6-(4-acetyl-3-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102399258
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75212561
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892461
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162979569
[6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74977095

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate?
The IUPAC name of 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate (CID 162839111) is 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate.
What is the SMILES notation for 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate?
The canonical SMILES for 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate is COc1cc(C=CCOC(=O)CC(C)(CC(C)=O)OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate?
The InChIKey is OOSTZZQJCZKMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O19/c1-20(41)16-39(2,58-38-35(50)33(48)31(46)27(56-38)19-54-28(43)12-9-21-7-10-23(42)11-8-21)17-29(44)53-13-5-6-22-14-24(51-3)36(25(15-22)52-4)57-37-34(49)32(47)30(45)26(18-40)55-37/h5-12,14-15,26-27,30-35,37-38,40,42,45-50H,13,16-19H2,1-4H3.
What are the key properties of 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate?
3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate has a molecular weight of 822.81 g/mol, XLogP of -0.65, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate is sourced from PubChem (CID 162839111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).