(2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid

C19H16O9 — CID 172595882

IUPAC(2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H](Oc2ccc3c(c2)oc(=O)c2cc(O)ccc23)C[C@H](O)[C@H]1O
InChIInChI=1S/C19H16O9/c20-8-1-3-10-11-4-2-9(6-14(11)27-19(25)12(10)5-8)26-15-7-13(21)16(22)17(28-15)18(23)24/h1-6,13,15-17,20-22H,7H2,(H,23,24)/t13-,15-,16+,17+/m0/s1
InChIKeyFMWIBDDRKRSGPR-QMCVQRASSA-N
MW388.33 g/mol
LogP0.95
Rot. Bonds3

About (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid

(2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid (PubChem CID 172595882) has the molecular formula C19H16O9 and a molecular weight of 388.33 g/mol. Its IUPAC name is (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid
PubChem CID172595882
Molecular FormulaC19H16O9
Molecular Weight388.33 g/mol
Exact Mass388.08
IUPAC Name(2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H](Oc2ccc3c(c2)oc(=O)c2cc(O)ccc23)C[C@H](O)[C@H]1O
InChIInChI=1S/C19H16O9/c20-8-1-3-10-11-4-2-9(6-14(11)27-19(25)12(10)5-8)26-15-7-13(21)16(22)17(28-15)18(23)24/h1-6,13,15-17,20-22H,7H2,(H,23,24)/t13-,15-,16+,17+/m0/s1
InChIKeyFMWIBDDRKRSGPR-QMCVQRASSA-N
XLogP0.95
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid (CID 172595882) is (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid is O=C(O)[C@@H]1O[C@H](Oc2ccc3c(c2)oc(=O)c2cc(O)ccc23)C[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid?
The InChIKey is FMWIBDDRKRSGPR-QMCVQRASSA-N. The full InChI is InChI=1S/C19H16O9/c20-8-1-3-10-11-4-2-9(6-14(11)27-19(25)12(10)5-8)26-15-7-13(21)16(22)17(28-15)18(23)24/h1-6,13,15-17,20-22H,7H2,(H,23,24)/t13-,15-,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid?
(2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid has a molecular weight of 388.33 g/mol, XLogP of 0.95, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 172595882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).