1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one

C22H22O10 — CID 171936114

IUPAC1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C(C)=O)c12
InChIInChI=1S/C22H22O10/c1-9(24)13-6-11(30-22-20(27)19(26)18(25)16(8-23)32-22)7-15-17(13)12-4-3-10(29-2)5-14(12)21(28)31-15/h3-7,16,18-20,22-23,25-27H,8H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
InChIKeyYKLPDAAAYLTXRU-QKYBYQKWSA-N
MW446.41 g/mol
LogP0.34
Rot. Bonds5

About 1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one

1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one (PubChem CID 171936114) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
PubChem CID171936114
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C(C)=O)c12
InChIInChI=1S/C22H22O10/c1-9(24)13-6-11(30-22-20(27)19(26)18(25)16(8-23)32-22)7-15-17(13)12-4-3-10(29-2)5-14(12)21(28)31-15/h3-7,16,18-20,22-23,25-27H,8H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
InChIKeyYKLPDAAAYLTXRU-QKYBYQKWSA-N
XLogP0.34
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.34
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

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
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-methoxy-4-phenylmethoxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54513316
[7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54059710
7-methoxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162847847
5-hydroxy-3-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14334856
(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
3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162821885
5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5492406
3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118970592
[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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?
The IUPAC name of 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) is 1-acetyl-8-methoxy-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 1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?
The canonical SMILES for 1-acetyl-8-methoxy-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)oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C(C)=O)c12.
What is the InChIKey of 1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?
The InChIKey is YKLPDAAAYLTXRU-QKYBYQKWSA-N. The full InChI is InChI=1S/C22H22O10/c1-9(24)13-6-11(30-22-20(27)19(26)18(25)16(8-23)32-22)7-15-17(13)12-4-3-10(29-2)5-14(12)21(28)31-15/h3-7,16,18-20,22-23,25-27H,8H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1.
What are the key properties of 1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?
1-acetyl-8-methoxy-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 446.41 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-8-methoxy-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 171936114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).