3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C27H30O17 — CID 139317460

IUPAC3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESO=c1c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C27H30O17/c28-6-10-5-14(34)19(36)26(40-10)43-24-16(7-29)42-27(22(39)21(24)38)44-25-20(37)17-11(31)3-9(30)4-15(17)41-23(25)8-1-12(32)18(35)13(33)2-8/h1-4,10,14,16,19,21-22,24,26-36,38-39H,5-7H2/t10-,14-,16+,19+,21+,22+,24+,26-,27-/m0/s1
InChIKeyUXVYNNWXYUPTHN-VWKVIPCOSA-N
MW626.52 g/mol
LogP-1.98
Rot. Bonds7

About 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 139317460) has the molecular formula C27H30O17 and a molecular weight of 626.52 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID139317460
Molecular FormulaC27H30O17
Molecular Weight626.52 g/mol
Exact Mass626.15
IUPAC Name3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESO=c1c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C27H30O17/c28-6-10-5-14(34)19(36)26(40-10)43-24-16(7-29)42-27(22(39)21(24)38)44-25-20(37)17-11(31)3-9(30)4-15(17)41-23(25)8-1-12(32)18(35)13(33)2-8/h1-4,10,14,16,19,21-22,24,26-36,38-39H,5-7H2/t10-,14-,16+,19+,21+,22+,24+,26-,27-/m0/s1
InChIKeyUXVYNNWXYUPTHN-VWKVIPCOSA-N
XLogP-1.98
TPSA289.66 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 5-1.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one with MolForge

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Related Compounds

3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 14524430
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 12000607
3-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 12002949
3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 11542357
3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 102403062
3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 163051064
[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 162907330
3-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162990730
3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 25099003
[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 162907331
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162856352
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162894276

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The IUPAC name of 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 139317460) is 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The canonical SMILES for 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The InChIKey is UXVYNNWXYUPTHN-VWKVIPCOSA-N. The full InChI is InChI=1S/C27H30O17/c28-6-10-5-14(34)19(36)26(40-10)43-24-16(7-29)42-27(22(39)21(24)38)44-25-20(37)17-11(31)3-9(30)4-15(17)41-23(25)8-1-12(32)18(35)13(33)2-8/h1-4,10,14,16,19,21-22,24,26-36,38-39H,5-7H2/t10-,14-,16+,19+,21+,22+,24+,26-,27-/m0/s1.
What are the key properties of 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 626.52 g/mol, XLogP of -1.98, 7 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 139317460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).