9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one

C20H17ClO10 — CID 171936039

IUPAC9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
SMILESO=c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(Cl)c2c2ccc3c(c12)OCO3
InChIInChI=1S/C20H17ClO10/c21-9-3-7(29-20-17(25)16(24)15(23)12(5-22)31-20)4-11-13(9)8-1-2-10-18(28-6-27-10)14(8)19(26)30-11/h1-4,12,15-17,20,22-25H,5-6H2/t12-,15-,16+,17-,20-/m1/s1
InChIKeyDCIFJYMRMULBGM-WRMYNCHHSA-N
MW452.80 g/mol
LogP0.51
Rot. Bonds3

About 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one

9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one (PubChem CID 171936039) has the molecular formula C20H17ClO10 and a molecular weight of 452.80 g/mol. Its IUPAC name is 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one.

Molecular Properties

Compound Name9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
PubChem CID171936039
Molecular FormulaC20H17ClO10
Molecular Weight452.80 g/mol
Exact Mass452.05
IUPAC Name9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
SMILESO=c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(Cl)c2c2ccc3c(c12)OCO3
InChIInChI=1S/C20H17ClO10/c21-9-3-7(29-20-17(25)16(24)15(23)12(5-22)31-20)4-11-13(9)8-1-2-10-18(28-6-27-10)14(8)19(26)30-11/h1-4,12,15-17,20,22-25H,5-6H2/t12-,15-,16+,17-,20-/m1/s1
InChIKeyDCIFJYMRMULBGM-WRMYNCHHSA-N
XLogP0.51
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.80
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
CID 171936182
9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
CID 171936192
4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid
CID 171936191
3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162821885
1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936114
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
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
3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 85260953
[4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate
CID 54066772
(2S,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871534
6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
CID 163126364
3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one
CID 11454351

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one?
The IUPAC name of 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one (CID 171936039) is 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one.
What is the SMILES notation for 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one?
The canonical SMILES for 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one is O=c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(Cl)c2c2ccc3c(c12)OCO3.
What is the InChIKey of 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one?
The InChIKey is DCIFJYMRMULBGM-WRMYNCHHSA-N. The full InChI is InChI=1S/C20H17ClO10/c21-9-3-7(29-20-17(25)16(24)15(23)12(5-22)31-20)4-11-13(9)8-1-2-10-18(28-6-27-10)14(8)19(26)30-11/h1-4,12,15-17,20,22-25H,5-6H2/t12-,15-,16+,17-,20-/m1/s1.
What are the key properties of 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one?
9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one has a molecular weight of 452.80 g/mol, XLogP of 0.51, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one is sourced from PubChem (CID 171936039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).