[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

C30H34O17 — CID 163054358

IUPAC[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@](O)(COC(=O)c2cc(OC)c(O)c(OC)c2)[C@H]1O
InChIInChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(24(35)23(34)20(10-31)46-28)47-29-26(36)30(38,12-43-29)11-42-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29+,30+/m1/s1
InChIKeySJFPZAMLQNYRCM-KZHLYXIFSA-N
MW666.59 g/mol
LogP-0.97
Rot. Bonds11

About [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 163054358) has the molecular formula C30H34O17 and a molecular weight of 666.59 g/mol. Its IUPAC name is [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID163054358
Molecular FormulaC30H34O17
Molecular Weight666.59 g/mol
Exact Mass666.18
IUPAC Name[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@](O)(COC(=O)c2cc(OC)c(O)c(OC)c2)[C@H]1O
InChIInChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(24(35)23(34)20(10-31)46-28)47-29-26(36)30(38,12-43-29)11-42-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29+,30+/m1/s1
InChIKeySJFPZAMLQNYRCM-KZHLYXIFSA-N
XLogP-0.97
TPSA242.50 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 5-0.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate with MolForge

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Related Compounds

[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 71662681
[5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162992008
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 11399341
[5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
CID 162846825
[4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 75165984
[(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 46184810
[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 162989692
[(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 162948623
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
CID 163012132
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 73307032
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
CID 11156927

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (CID 163054358) is [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@](O)(COC(=O)c2cc(OC)c(O)c(OC)c2)[C@H]1O.
What is the InChIKey of [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is SJFPZAMLQNYRCM-KZHLYXIFSA-N. The full InChI is InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(24(35)23(34)20(10-31)46-28)47-29-26(36)30(38,12-43-29)11-42-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29+,30+/m1/s1.
What are the key properties of [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 666.59 g/mol, XLogP of -0.97, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 163054358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).