[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C25H36O13 — CID 162988675

IUPAC[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCC[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(COC(=O)C=Cc3ccc(O)c(O)c3)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H36O13/c1-3-4-13(2)37-23-21(31)20(30)19(29)17(38-23)10-34-24-22(32)25(33,12-36-24)11-35-18(28)8-6-14-5-7-15(26)16(27)9-14/h5-9,13,17,19-24,26-27,29-33H,3-4,10-12H2,1-2H3/t13-,17+,19+,20-,21+,22-,23+,24+,25+/m0/s1
InChIKeyJEOODUYTNFLEHG-PUJDMGNKSA-N
MW544.55 g/mol
LogP-0.87
Rot. Bonds11

About [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162988675) has the molecular formula C25H36O13 and a molecular weight of 544.55 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID162988675
Molecular FormulaC25H36O13
Molecular Weight544.55 g/mol
Exact Mass544.22
IUPAC Name[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCC[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(COC(=O)C=Cc3ccc(O)c(O)c3)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H36O13/c1-3-4-13(2)37-23-21(31)20(30)19(29)17(38-23)10-34-24-22(32)25(33,12-36-24)11-35-18(28)8-6-14-5-7-15(26)16(27)9-14/h5-9,13,17,19-24,26-27,29-33H,3-4,10-12H2,1-2H3/t13-,17+,19+,20-,21+,22-,23+,24+,25+/m0/s1
InChIKeyJEOODUYTNFLEHG-PUJDMGNKSA-N
XLogP-0.87
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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'}

Analyze [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162934836
[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131751480
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163059083
methyl (3R)-3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxybutanoate
CID 162863338
[(2S,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162899796
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 15101908
[(2R,3R,4S,5R,6R)-6-[4-(3,4-dimethoxyphenyl)butan-2-yloxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 10604577
[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162874827
[5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163028870
[5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75179335
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162846041
[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162879214

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162988675) is [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CCC[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(COC(=O)C=Cc3ccc(O)c(O)c3)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is JEOODUYTNFLEHG-PUJDMGNKSA-N. The full InChI is InChI=1S/C25H36O13/c1-3-4-13(2)37-23-21(31)20(30)19(29)17(38-23)10-34-24-22(32)25(33,12-36-24)11-35-18(28)8-6-14-5-7-15(26)16(27)9-14/h5-9,13,17,19-24,26-27,29-33H,3-4,10-12H2,1-2H3/t13-,17+,19+,20-,21+,22-,23+,24+,25+/m0/s1.
What are the key properties of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 544.55 g/mol, XLogP of -0.87, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162988675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).