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

C20H16O9 — CID 101409819

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

3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one (PubChem CID 101409819) has the molecular formula C20H16O9 and a molecular weight of 400.34 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one.

Molecular Properties

• Compound Name: 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one
• PubChem CID: 101409819
• Molecular Formula: C20H16O9
• Molecular Weight: 400.34 g/mol
• Exact Mass: 400.08
• IUPAC Name: 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one
• SMILES: O=c1ccc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c2c(O)c1O
• InChI: InChI=1S/C20H16O9/c21-7-3-12(23)10-6-14(25)20(29-15(10)4-7)9-5-13(24)17(26)16-8(9)1-2-11(22)18(27)19(16)28/h1-5,14,20-21,23-26H,6H2,(H2,22,27,28)/t14-,20-/m1/s1
• InChIKey: PAZLMBFGTOCIIJ-JLTOFOAXSA-N
• XLogP: 1.47
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.34
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one?

The IUPAC name of 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one (CID 101409819) is 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one.

What is the SMILES notation for 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one?

The canonical SMILES for 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one is O=c1ccc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c2c(O)c1O.

What is the InChIKey of 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one?

The InChIKey is PAZLMBFGTOCIIJ-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H16O9/c21-7-3-12(23)10-6-14(25)20(29-15(10)4-7)9-5-13(24)17(26)16-8(9)1-2-11(22)18(27)19(16)28/h1-5,14,20-21,23-26H,6H2,(H2,22,27,28)/t14-,20-/m1/s1.

What are the key properties of 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one?

3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one has a molecular weight of 400.34 g/mol, XLogP of 1.47, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one is sourced from PubChem (CID 101409819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).