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

C22H18O10 — CID 89327011

IUPAC1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESCO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c2c(O)c(=O)cc(C(=O)O)cc12
InChIInChI=1S/C22H18O10/c1-31-17-7-12-13(24)4-9(23)5-16(12)32-21(17)11-6-15(26)20(28)18-10(11)2-8(22(29)30)3-14(25)19(18)27/h2-6,17,21,23-24,26,28H,7H2,1H3,(H,25,27)(H,29,30)/t17-,21-/m1/s1
InChIKeyDWKDOIVXIYENJP-DYESRHJHSA-N
MW442.38 g/mol
LogP2.12
Rot. Bonds3

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

1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (PubChem CID 89327011) has the molecular formula C22H18O10 and a molecular weight of 442.38 g/mol. Its IUPAC name is 1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
PubChem CID89327011
Molecular FormulaC22H18O10
Molecular Weight442.38 g/mol
Exact Mass442.09
IUPAC Name1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESCO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c2c(O)c(=O)cc(C(=O)O)cc12
InChIInChI=1S/C22H18O10/c1-31-17-7-12-13(24)4-9(23)5-16(12)32-21(17)11-6-15(26)20(28)18-10(11)2-8(22(29)30)3-14(25)19(18)27/h2-6,17,21,23-24,26,28H,7H2,1H3,(H,25,27)(H,29,30)/t17-,21-/m1/s1
InChIKeyDWKDOIVXIYENJP-DYESRHJHSA-N
XLogP2.12
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The IUPAC name of 1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (CID 89327011) is 1-[(2R,3R)-5,7-dihydroxy-3-methoxy-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-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The canonical SMILES for 1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is CO[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-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The InChIKey is DWKDOIVXIYENJP-DYESRHJHSA-N. The full InChI is InChI=1S/C22H18O10/c1-31-17-7-12-13(24)4-9(23)5-16(12)32-21(17)11-6-15(26)20(28)18-10(11)2-8(22(29)30)3-14(25)19(18)27/h2-6,17,21,23-24,26,28H,7H2,1H3,(H,25,27)(H,29,30)/t17-,21-/m1/s1.
What are the key properties of 1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid has a molecular weight of 442.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is sourced from PubChem (CID 89327011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).