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

C21H19ClO10 — CID 171936182

IUPAC6-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
SMILESCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c2oc(=O)c3c4c(ccc3c12)OCO4
InChIInChI=1S/C21H19ClO10/c1-7-4-10(30-21-17(26)16(25)15(24)11(5-23)31-21)14(22)19-12(7)8-2-3-9-18(29-6-28-9)13(8)20(27)32-19/h2-4,11,15-17,21,23-26H,5-6H2,1H3/t11-,15-,16+,17-,21-/m1/s1
InChIKeyFYJIBNDTEFDRFV-XLDQOYKASA-N
MW466.83 g/mol
LogP0.82
Rot. Bonds3

About 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

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 (PubChem CID 171936182) has the molecular formula C21H19ClO10 and a molecular weight of 466.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID171936182
Molecular FormulaC21H19ClO10
Molecular Weight466.83 g/mol
Exact Mass466.07
IUPAC Name6-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
SMILESCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c2oc(=O)c3c4c(ccc3c12)OCO4
InChIInChI=1S/C21H19ClO10/c1-7-4-10(30-21-17(26)16(25)15(24)11(5-23)31-21)14(22)19-12(7)8-2-3-9-18(29-6-28-9)13(8)20(27)32-19/h2-4,11,15-17,21,23-26H,5-6H2,1H3/t11-,15-,16+,17-,21-/m1/s1
InChIKeyFYJIBNDTEFDRFV-XLDQOYKASA-N
XLogP0.82
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 50.82
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
8-methoxy-1,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936110
7-(2-hydroxyethyl)-4-methoxy-1-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936104
3,4,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7092535
8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one
CID 171936179
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 91048466
7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-14-hydroxy-6,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 162880824
3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 6572659
6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 162817575
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c2oc(=O)c3c4c(ccc3c12)OCO4.
What is the InChIKey of 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?
The InChIKey is FYJIBNDTEFDRFV-XLDQOYKASA-N. The full InChI is InChI=1S/C21H19ClO10/c1-7-4-10(30-21-17(26)16(25)15(24)11(5-23)31-21)14(22)19-12(7)8-2-3-9-18(29-6-28-9)13(8)20(27)32-19/h2-4,11,15-17,21,23-26H,5-6H2,1H3/t11-,15-,16+,17-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.83 g/mol, XLogP of 0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171936182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).