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

C22H24O9 — CID 171936110

IUPAC8-methoxy-1,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c12
InChIInChI=1S/C22H24O9/c1-9-6-14(29-22-19(26)18(25)17(24)15(8-23)30-22)10(2)20-16(9)12-5-4-11(28-3)7-13(12)21(27)31-20/h4-7,15,17-19,22-26H,8H2,1-3H3/t15-,17-,18+,19-,22-/m1/s1
InChIKeySABZBFHVWOSNKX-DRASZATQSA-N
MW432.43 g/mol
LogP0.75
Rot. Bonds4

About 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

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 (PubChem CID 171936110) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-methoxy-1,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
PubChem CID171936110
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name8-methoxy-1,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c12
InChIInChI=1S/C22H24O9/c1-9-6-14(29-22-19(26)18(25)17(24)15(8-23)30-22)10(2)20-16(9)12-5-4-11(28-3)7-13(12)21(27)31-20/h4-7,15,17-19,22-26H,8H2,1-3H3/t15-,17-,18+,19-,22-/m1/s1
InChIKeySABZBFHVWOSNKX-DRASZATQSA-N
XLogP0.75
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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
3,4,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7092535
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
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
1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936064
4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 14961341
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
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
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162901540
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c(=O)oc1c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c12.
What is the InChIKey of 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?
The InChIKey is SABZBFHVWOSNKX-DRASZATQSA-N. The full InChI is InChI=1S/C22H24O9/c1-9-6-14(29-22-19(26)18(25)17(24)15(8-23)30-22)10(2)20-16(9)12-5-4-11(28-3)7-13(12)21(27)31-20/h4-7,15,17-19,22-26H,8H2,1-3H3/t15-,17-,18+,19-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.43 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171936110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).