7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

C30H30O8 — CID 25201041

About 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (PubChem CID 25201041) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
• PubChem CID: 25201041
• Molecular Formula: C30H30O8
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.19
• IUPAC Name: 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
• SMILES: Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(O)cc2c(C=O)c(O)c(O)c(C(C)C)c2c1C
• InChI: InChI=1S/C30H30O8/c1-11(2)20-16-7-13(5)22(28(36)25(16)18(10-32)27(35)29(20)37)24-14(6)23-15(8-19(24)33)17(9-31)26(34)30(38)21(23)12(3)4/h7-12,33-38H,1-6H3
• InChIKey: KVKZRURZHVRGNY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 155.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?

The IUPAC name of 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (CID 25201041) is 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.

What is the SMILES notation for 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?

The canonical SMILES for 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(O)cc2c(C=O)c(O)c(O)c(C(C)C)c2c1C.

What is the InChIKey of 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?

The InChIKey is KVKZRURZHVRGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O8/c1-11(2)20-16-7-13(5)22(28(36)25(16)18(10-32)27(35)29(20)37)24-14(6)23-15(8-19(24)33)17(9-31)26(34)30(38)21(23)12(3)4/h7-12,33-38H,1-6H3.

What are the key properties of 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?

7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde has a molecular weight of 518.56 g/mol, XLogP of 6.38, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 25201041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).