[(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

C29H36O16 — CID 162934836

IUPAC[(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
SMILESCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC(=O)C=Cc4ccc(O)c(O)c4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C29H36O16/c1-38-18-9-15(10-19(39-2)25(18)40-3)44-27-24(35)23(34)22(33)20(45-27)11-41-28-26(36)29(37,13-43-28)12-42-21(32)7-5-14-4-6-16(30)17(31)8-14/h4-10,20,22-24,26-28,30-31,33-37H,11-13H2,1-3H3/t20-,22-,23+,24-,26+,27-,28-,29-/m1/s1
InChIKeyCKCXDLPHBUFZPH-JYHPETRWSA-N
MW640.59 g/mol
LogP-0.97
Rot. Bonds12

About [(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

[(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 (PubChem CID 162934836) has the molecular formula C29H36O16 and a molecular weight of 640.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162934836
Molecular FormulaC29H36O16
Molecular Weight640.59 g/mol
Exact Mass640.20
IUPAC Name[(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
SMILESCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC(=O)C=Cc4ccc(O)c(O)c4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C29H36O16/c1-38-18-9-15(10-19(39-2)25(18)40-3)44-27-24(35)23(34)22(33)20(45-27)11-41-28-26(36)29(37,13-43-28)12-42-21(32)7-5-14-4-6-16(30)17(31)8-14/h4-10,20,22-24,26-28,30-31,33-37H,11-13H2,1-3H3/t20-,22-,23+,24-,26+,27-,28-,29-/m1/s1
InChIKeyCKCXDLPHBUFZPH-JYHPETRWSA-N
XLogP-0.97
TPSA232.52 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.59
LogP ≤ 5-0.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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,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 with MolForge

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Related Compounds

[(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
[(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
[(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
[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
[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163082538
(2R,3S,4R,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
CID 23304284
[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
[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163031342
[(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
CID 6326102
(2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol
CID 177436585
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163047895

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC(=O)C=Cc4ccc(O)c(O)c4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC.
What is the InChIKey of [(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?
The InChIKey is CKCXDLPHBUFZPH-JYHPETRWSA-N. The full InChI is InChI=1S/C29H36O16/c1-38-18-9-15(10-19(39-2)25(18)40-3)44-27-24(35)23(34)22(33)20(45-27)11-41-28-26(36)29(37,13-43-28)12-42-21(32)7-5-14-4-6-16(30)17(31)8-14/h4-10,20,22-24,26-28,30-31,33-37H,11-13H2,1-3H3/t20-,22-,23+,24-,26+,27-,28-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 640.59 g/mol, XLogP of -0.97, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162934836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).