1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

C19H18O11 — CID 162842751

IUPAC1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
SMILESO=c1c2cc(O)ccc2oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIInChI=1S/C19H18O11/c20-5-11-14(25)15(26)16(27)19(29-11)30-17-9(23)4-8(22)12-13(24)7-3-6(21)1-2-10(7)28-18(12)17/h1-4,11,14-16,19-23,25-27H,5H2/t11-,14-,15+,16-,19+/m1/s1
InChIKeyLHOFSAMRRKVGMM-KQBQCQLESA-N
MW422.34 g/mol
LogP-0.76
Rot. Bonds3

About 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (PubChem CID 162842751) has the molecular formula C19H18O11 and a molecular weight of 422.34 g/mol. Its IUPAC name is 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.

Molecular Properties

Compound Name1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
PubChem CID162842751
Molecular FormulaC19H18O11
Molecular Weight422.34 g/mol
Exact Mass422.08
IUPAC Name1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
SMILESO=c1c2cc(O)ccc2oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIInChI=1S/C19H18O11/c20-5-11-14(25)15(26)16(27)19(29-11)30-17-9(23)4-8(22)12-13(24)7-3-6(21)1-2-10(7)28-18(12)17/h1-4,11,14-16,19-23,25-27H,5H2/t11-,14-,15+,16-,19+/m1/s1
InChIKeyLHOFSAMRRKVGMM-KQBQCQLESA-N
XLogP-0.76
TPSA190.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500422.34
LogP ≤ 5-0.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 5491604
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 54291494
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74978534
8-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 130234050
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521834
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72551446
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163028447
5,7-dihydroxy-2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5488496
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977969
5,7-dihydroxy-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977986
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 86326415
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 68942801

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?
The IUPAC name of 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (CID 162842751) is 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.
What is the SMILES notation for 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?
The canonical SMILES for 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is O=c1c2cc(O)ccc2oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12.
What is the InChIKey of 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?
The InChIKey is LHOFSAMRRKVGMM-KQBQCQLESA-N. The full InChI is InChI=1S/C19H18O11/c20-5-11-14(25)15(26)16(27)19(29-11)30-17-9(23)4-8(22)12-13(24)7-3-6(21)1-2-10(7)28-18(12)17/h1-4,11,14-16,19-23,25-27H,5H2/t11-,14-,15+,16-,19+/m1/s1.
What are the key properties of 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?
1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one has a molecular weight of 422.34 g/mol, XLogP of -0.76, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is sourced from PubChem (CID 162842751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).