[(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C40H46O20 — CID 162952085

IUPAC[(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)[C@@H]2OC(=O)C=Cc2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C40H46O20/c1-17-29(48)34(56-26(46)10-6-19-4-8-22(44)24(14-19)52-2)35(57-27(47)9-5-18-3-7-21(43)23(45)13-18)39(54-17)58-33-20-11-12-53-37(28(20)40(16-42)36(33)60-40)59-38-32(51)31(50)30(49)25(15-41)55-38/h3-14,17,20,25,28-39,41-45,48-51H,15-16H2,1-2H3/t17-,20+,25+,28+,29-,30+,31-,32+,33-,34+,35+,36-,37-,38-,39-,40+/m0/s1
InChIKeyRJCXYCSYJVKEAC-YRNAKBJPSA-N
MW846.79 g/mol
LogP-1.08
Rot. Bonds13

About [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162952085) has the molecular formula C40H46O20 and a molecular weight of 846.79 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID162952085
Molecular FormulaC40H46O20
Molecular Weight846.79 g/mol
Exact Mass846.26
IUPAC Name[(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)[C@@H]2OC(=O)C=Cc2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C40H46O20/c1-17-29(48)34(56-26(46)10-6-19-4-8-22(44)24(14-19)52-2)35(57-27(47)9-5-18-3-7-21(43)23(45)13-18)39(54-17)58-33-20-11-12-53-37(28(20)40(16-42)36(33)60-40)59-38-32(51)31(50)30(49)25(15-41)55-38/h3-14,17,20,25,28-39,41-45,48-51H,15-16H2,1-2H3/t17-,20+,25+,28+,29-,30+,31-,32+,33-,34+,35+,36-,37-,38-,39-,40+/m0/s1
InChIKeyRJCXYCSYJVKEAC-YRNAKBJPSA-N
XLogP-1.08
TPSA302.58 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.79
LogP ≤ 5-1.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162934178
[3-acetyloxy-5-hydroxy-2-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162994255
[(1R,2R,4R,5R,6S,10R)-2-(hydroxymethyl)-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 171666754
[(1R,2R,4R,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162869568
[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163023407
[4,5-dihydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163039450
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162875647
[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163094061
[(2S,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 162949502
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 132587048
[2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163093616
[4-acetyloxy-5-hydroxy-2-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-phenylprop-2-enoate
CID 74105560

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162952085) is [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)[C@@H]2OC(=O)C=Cc2ccc(O)c(O)c2)ccc1O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is RJCXYCSYJVKEAC-YRNAKBJPSA-N. The full InChI is InChI=1S/C40H46O20/c1-17-29(48)34(56-26(46)10-6-19-4-8-22(44)24(14-19)52-2)35(57-27(47)9-5-18-3-7-21(43)23(45)13-18)39(54-17)58-33-20-11-12-53-37(28(20)40(16-42)36(33)60-40)59-38-32(51)31(50)30(49)25(15-41)55-38/h3-14,17,20,25,28-39,41-45,48-51H,15-16H2,1-2H3/t17-,20+,25+,28+,29-,30+,31-,32+,33-,34+,35+,36-,37-,38-,39-,40+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 846.79 g/mol, XLogP of -1.08, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162952085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).