1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

C22H18O9 — CID 58680559

IUPAC1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESC[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c2c(O)c(=O)cc(C(=O)O)cc12
InChIInChI=1S/C22H18O9/c1-8-2-13-14(24)5-10(23)6-17(13)31-21(8)12-7-16(26)20(28)18-11(12)3-9(22(29)30)4-15(25)19(18)27/h3-8,21,23-24,26,28H,2H2,1H3,(H,25,27)(H,29,30)/t8-,21+/m1/s1
InChIKeyXODATCXYFTYUNK-ZEDNOMKYSA-N
MW426.38 g/mol
LogP2.74
Rot. Bonds2

About 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (PubChem CID 58680559) has the molecular formula C22H18O9 and a molecular weight of 426.38 g/mol. Its IUPAC name is 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
PubChem CID58680559
Molecular FormulaC22H18O9
Molecular Weight426.38 g/mol
Exact Mass426.10
IUPAC Name1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESC[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c2c(O)c(=O)cc(C(=O)O)cc12
InChIInChI=1S/C22H18O9/c1-8-2-13-14(24)5-10(23)6-17(13)31-21(8)12-7-16(26)20(28)18-11(12)3-9(22(29)30)4-15(25)19(18)27/h3-8,21,23-24,26,28H,2H2,1H3,(H,25,27)(H,29,30)/t8-,21+/m1/s1
InChIKeyXODATCXYFTYUNK-ZEDNOMKYSA-N
XLogP2.74
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The IUPAC name of 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (CID 58680559) is 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid.
What is the SMILES notation for 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The canonical SMILES for 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is C[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c2c(O)c(=O)cc(C(=O)O)cc12.
What is the InChIKey of 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The InChIKey is XODATCXYFTYUNK-ZEDNOMKYSA-N. The full InChI is InChI=1S/C22H18O9/c1-8-2-13-14(24)5-10(23)6-17(13)31-21(8)12-7-16(26)20(28)18-11(12)3-9(22(29)30)4-15(25)19(18)27/h3-8,21,23-24,26,28H,2H2,1H3,(H,25,27)(H,29,30)/t8-,21+/m1/s1.
What are the key properties of 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid has a molecular weight of 426.38 g/mol, XLogP of 2.74, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is sourced from PubChem (CID 58680559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).