[6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate

C26H25NO10 — CID 75046940

About [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate

[6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 75046940) has the molecular formula C26H25NO10 and a molecular weight of 511.48 g/mol. Its IUPAC name is [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 75046940
• Molecular Formula: C26H25NO10
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.15
• IUPAC Name: [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: CC12C=C(C#N)C(=O)C(C)(C)C1OC(c1cc(O)c(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2
• InChI: InChI=1S/C26H25NO10/c1-25(2)22(34)13(10-27)8-26(3)9-18(36-23(35)12-6-16(30)20(33)17(31)7-12)21(37-24(25)26)11-4-14(28)19(32)15(29)5-11/h4-8,18,21,24,28-33H,9H2,1-3H3
• InChIKey: FKCCNRWDHUQPOJ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 197.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate (CID 75046940) is [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate is CC12C=C(C#N)C(=O)C(C)(C)C1OC(c1cc(O)c(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2.

What is the InChIKey of [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is FKCCNRWDHUQPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO10/c1-25(2)22(34)13(10-27)8-26(3)9-18(36-23(35)12-6-16(30)20(33)17(31)7-12)21(37-24(25)26)11-4-14(28)19(32)15(29)5-11/h4-8,18,21,24,28-33H,9H2,1-3H3.

What are the key properties of [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate?

[6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 511.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 75046940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).