1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one

C32H30O9 — CID 59800836

About 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one

1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one (PubChem CID 59800836) has the molecular formula C32H30O9 and a molecular weight of 558.58 g/mol. Its IUPAC name is 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one.

Molecular Properties

• Compound Name: 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one
• PubChem CID: 59800836
• Molecular Formula: C32H30O9
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.19
• IUPAC Name: 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one
• SMILES: C[C@@H]1Cc2c(O)cc(O)cc2C[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3C)c2c1
• InChI: InChI=1S/C32H30O9/c1-13-3-20-15(5-17(33)9-24(20)35)6-19(13)16-7-21-22(12-27(38)31(40)29(21)30(39)26(37)8-16)32-14(2)4-23-25(36)10-18(34)11-28(23)41-32/h5,7-14,19,32-36,38,40H,3-4,6H2,1-2H3,(H,37,39)/t13-,14-,19+,32+/m1/s1
• InChIKey: WTSNPCQAJKQKIX-AFDLWSBCSA-N
• XLogP: 4.97
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	4.97
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 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one?

The IUPAC name of 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one (CID 59800836) is 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one.

What is the SMILES notation for 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one?

The canonical SMILES for 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one is C[C@@H]1Cc2c(O)cc(O)cc2C[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3C)c2c1.

What is the InChIKey of 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one?

The InChIKey is WTSNPCQAJKQKIX-AFDLWSBCSA-N. The full InChI is InChI=1S/C32H30O9/c1-13-3-20-15(5-17(33)9-24(20)35)6-19(13)16-7-21-22(12-27(38)31(40)29(21)30(39)26(37)8-16)32-14(2)4-23-25(36)10-18(34)11-28(23)41-32/h5,7-14,19,32-36,38,40H,3-4,6H2,1-2H3,(H,37,39)/t13-,14-,19+,32+/m1/s1.

What are the key properties of 1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one?

1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one has a molecular weight of 558.58 g/mol, XLogP of 4.97, 2 rotatable bonds, 7 hydrogen bond donors, and 9 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]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one is sourced from PubChem (CID 59800836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).