(3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate

C20H16O9S — CID 131833780

IUPAC(3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate
SMILESCC1(COS(=O)(=O)O)C=Cc2c(cc(O)c3c(=O)c(O)c(-c4ccccc4)oc23)O1
InChIInChI=1S/C20H16O9S/c1-20(10-27-30(24,25)26)8-7-12-14(29-20)9-13(21)15-16(22)17(23)18(28-19(12)15)11-5-3-2-4-6-11/h2-9,21,23H,10H2,1H3,(H,24,25,26)
InChIKeyFPVMMMZRDOSNKR-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.85
Rot. Bonds4

About (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate

(3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate (PubChem CID 131833780) has the molecular formula C20H16O9S and a molecular weight of 432.41 g/mol. Its IUPAC name is (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate.

Molecular Properties

Compound Name(3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate
PubChem CID131833780
Molecular FormulaC20H16O9S
Molecular Weight432.41 g/mol
Exact Mass432.05
IUPAC Name(3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate
SMILESCC1(COS(=O)(=O)O)C=Cc2c(cc(O)c3c(=O)c(O)c(-c4ccccc4)oc23)O1
InChIInChI=1S/C20H16O9S/c1-20(10-27-30(24,25)26)8-7-12-14(29-20)9-13(21)15-16(22)17(23)18(28-19(12)15)11-5-3-2-4-6-11/h2-9,21,23H,10H2,1H3,(H,24,25,26)
InChIKeyFPVMMMZRDOSNKR-UHFFFAOYSA-N
XLogP2.85
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 102440104
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one
CID 122203736
8-(2-aminoethyl)-3,5,7-trihydroxy-2-phenylchromen-4-one;ethane
CID 144894370
(7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
CID 162938781
3,5,8-trihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
CID 70253991
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 54466070
5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 45113120
7-hydroxy-5-methoxy-8-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 163039126
(3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-6,11-dihydroxy-3-methylpyrano[2,3-c]xanthen-7-one
CID 163049542
3,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenylchromen-4-one
CID 140843244

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate?
The IUPAC name of (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate (CID 131833780) is (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate.
What is the SMILES notation for (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate?
The canonical SMILES for (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate is CC1(COS(=O)(=O)O)C=Cc2c(cc(O)c3c(=O)c(O)c(-c4ccccc4)oc23)O1.
What is the InChIKey of (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate?
The InChIKey is FPVMMMZRDOSNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O9S/c1-20(10-27-30(24,25)26)8-7-12-14(29-20)9-13(21)15-16(22)17(23)18(28-19(12)15)11-5-3-2-4-6-11/h2-9,21,23H,10H2,1H3,(H,24,25,26).
What are the key properties of (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate?
(3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate has a molecular weight of 432.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate is sourced from PubChem (CID 131833780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).