(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one

C30H36O6 — CID 15341467

About (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one (PubChem CID 15341467) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
• PubChem CID: 15341467
• Molecular Formula: C30H36O6
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.25
• IUPAC Name: (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
• InChI: InChI=1S/C30H36O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-22-24(32)16-28-29(30(22)35)26(34)17-27(36-28)21-12-14-23(31)25(33)15-21/h7,9,11-12,14-16,27,31-33,35H,5-6,8,10,13,17H2,1-4H3/b19-9+,20-11+/t27-/m0/s1
• InChIKey: SRKJFBOJYRJRNL-JKVPGZLTSA-N
• XLogP: 7.18
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one (CID 15341467) is (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2.

What is the InChIKey of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one?

The InChIKey is SRKJFBOJYRJRNL-JKVPGZLTSA-N. The full InChI is InChI=1S/C30H36O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-22-24(32)16-28-29(30(22)35)26(34)17-27(36-28)21-12-14-23(31)25(33)15-21/h7,9,11-12,14-16,27,31-33,35H,5-6,8,10,13,17H2,1-4H3/b19-9+,20-11+/t27-/m0/s1.

What are the key properties of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one?

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one has a molecular weight of 492.61 g/mol, XLogP of 7.18, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 15341467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).