9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one

C21H18O10 — CID 159010341

IUPAC9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
SMILESO=c1oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2c2oc3cc(O)ccc3c12
InChIInChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16+,17+,18-,21-/m1/s1
InChIKeyJSKGNHCHUPJTOQ-OKRWTYQPSA-N
MW430.37 g/mol
LogP0.58
Rot. Bonds3

About 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one

9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 159010341) has the molecular formula C21H18O10 and a molecular weight of 430.37 g/mol. Its IUPAC name is 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID159010341
Molecular FormulaC21H18O10
Molecular Weight430.37 g/mol
Exact Mass430.09
IUPAC Name9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
SMILESO=c1oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2c2oc3cc(O)ccc3c12
InChIInChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16+,17+,18-,21-/m1/s1
InChIKeyJSKGNHCHUPJTOQ-OKRWTYQPSA-N
XLogP0.58
TPSA162.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162910111
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 165074173
7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 90658607
4-hydroxy-3-octoxy-7-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735380
3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54223884
4-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecoxychromen-2-one
CID 57074226
4-hydroxy-3-octoxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735377
3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162821885
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5174121
3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 74977975
3-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162943452

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one (CID 159010341) is 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one is O=c1oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2c2oc3cc(O)ccc3c12.
What is the InChIKey of 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is JSKGNHCHUPJTOQ-OKRWTYQPSA-N. The full InChI is InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16+,17+,18-,21-/m1/s1.
What are the key properties of 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one?
9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one has a molecular weight of 430.37 g/mol, XLogP of 0.58, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 159010341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).