3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one

C20H16O8 — CID 135463899

IUPAC3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one
SMILESO=c1c(O)cccc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c12
InChIInChI=1S/C20H16O8/c21-8-4-13(23)11-7-15(25)20(28-16(11)5-8)10-6-14(24)19(27)17-9(10)2-1-3-12(22)18(17)26/h1-6,15,20-21,23-25,27H,7H2,(H,22,26)
InChIKeySPQGLWVRJNKSPU-UHFFFAOYSA-N
MW384.34 g/mol
LogP1.77
Rot. Bonds1

About 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one

3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one (PubChem CID 135463899) has the molecular formula C20H16O8 and a molecular weight of 384.34 g/mol. Its IUPAC name is 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one.

Molecular Properties

Compound Name3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one
PubChem CID135463899
Molecular FormulaC20H16O8
Molecular Weight384.34 g/mol
Exact Mass384.08
IUPAC Name3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one
SMILESO=c1c(O)cccc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c12
InChIInChI=1S/C20H16O8/c21-8-4-13(23)11-7-15(25)20(28-16(11)5-8)10-6-14(24)19(27)17-9(10)2-1-3-12(22)18(17)26/h1-6,15,20-21,23-25,27H,7H2,(H,22,26)
InChIKeySPQGLWVRJNKSPU-UHFFFAOYSA-N
XLogP1.77
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.34
LogP ≤ 51.77
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 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one?
The IUPAC name of 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one (CID 135463899) is 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one.
What is the SMILES notation for 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one?
The canonical SMILES for 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one is O=c1c(O)cccc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c12.
What is the InChIKey of 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one?
The InChIKey is SPQGLWVRJNKSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8/c21-8-4-13(23)11-7-15(25)20(28-16(11)5-8)10-6-14(24)19(27)17-9(10)2-1-3-12(22)18(17)26/h1-6,15,20-21,23-25,27H,7H2,(H,22,26).
What are the key properties of 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one?
3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one has a molecular weight of 384.34 g/mol, XLogP of 1.77, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one is sourced from PubChem (CID 135463899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).