3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one

C27H32O17 — CID 162808396

IUPAC3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one
SMILESCOc1cc2c(=O)c3c(O)c(OC)c(OO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3oc2cc1O
InChIInChI=1S/C27H32O17/c1-8-17(30)21(34)23(36)26(39-8)42-25-22(35)19(32)15(7-28)41-27(25)44-43-14-6-13-16(20(33)24(14)38-3)18(31)9-4-12(37-2)10(29)5-11(9)40-13/h4-6,8,15,17,19,21-23,25-30,32-36H,7H2,1-3H3/t8-,15-,17-,19-,21+,22+,23+,25-,26+,27-/m1/s1
InChIKeyRPRGFRDVHCLKBF-BRQAERIESA-N
MW628.54 g/mol
LogP-1.66
Rot. Bonds8

About 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one

3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one (PubChem CID 162808396) has the molecular formula C27H32O17 and a molecular weight of 628.54 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one.

Molecular Properties

Compound Name3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one
PubChem CID162808396
Molecular FormulaC27H32O17
Molecular Weight628.54 g/mol
Exact Mass628.16
IUPAC Name3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one
SMILESCOc1cc2c(=O)c3c(O)c(OC)c(OO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3oc2cc1O
InChIInChI=1S/C27H32O17/c1-8-17(30)21(34)23(36)26(39-8)42-25-22(35)19(32)15(7-28)41-27(25)44-43-14-6-13-16(20(33)24(14)38-3)18(31)9-4-12(37-2)10(29)5-11(9)40-13/h4-6,8,15,17,19,21-23,25-30,32-36H,7H2,1-3H3/t8-,15-,17-,19-,21+,22+,23+,25-,26+,27-/m1/s1
InChIKeyRPRGFRDVHCLKBF-BRQAERIESA-N
XLogP-1.66
TPSA256.66 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.54
LogP ≤ 5-1.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one with MolForge

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Related Compounds

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one
CID 11968847
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
CID 102158636
3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162801398
1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 171666845
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162943322
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one
CID 14483222
5-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one
CID 162872654
3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 14238622
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 5318646
6-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 162861086
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one
CID 163066718
7-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 163045216

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one?
The IUPAC name of 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one (CID 162808396) is 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one.
What is the SMILES notation for 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one?
The canonical SMILES for 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one is COc1cc2c(=O)c3c(O)c(OC)c(OO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3oc2cc1O.
What is the InChIKey of 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one?
The InChIKey is RPRGFRDVHCLKBF-BRQAERIESA-N. The full InChI is InChI=1S/C27H32O17/c1-8-17(30)21(34)23(36)26(39-8)42-25-22(35)19(32)15(7-28)41-27(25)44-43-14-6-13-16(20(33)24(14)38-3)18(31)9-4-12(37-2)10(29)5-11(9)40-13/h4-6,8,15,17,19,21-23,25-30,32-36H,7H2,1-3H3/t8-,15-,17-,19-,21+,22+,23+,25-,26+,27-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one?
3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one has a molecular weight of 628.54 g/mol, XLogP of -1.66, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one is sourced from PubChem (CID 162808396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).