(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol

C28H42O3 — CID 163193306

About (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol

(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol (PubChem CID 163193306) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol.

Molecular Properties

• Compound Name: (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
• PubChem CID: 163193306
• Molecular Formula: C28H42O3
• Molecular Weight: 426.64 g/mol
• Exact Mass: 426.31
• IUPAC Name: (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CCc2c(C)c(C)c(O)c(O)c2O1
• InChI: InChI=1S/C28H42O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-22(5)23(6)25(29)26(30)27(24)31-28/h11,13,15,29-30H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+/t28-/m0/s1
• InChIKey: QLPJBLZJTMXETL-HBNUPATHSA-N
• XLogP: 8.00
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.64
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol?

The IUPAC name of (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol (CID 163193306) is (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol.

What is the SMILES notation for (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol?

The canonical SMILES for (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CCc2c(C)c(C)c(O)c(O)c2O1.

What is the InChIKey of (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol?

The InChIKey is QLPJBLZJTMXETL-HBNUPATHSA-N. The full InChI is InChI=1S/C28H42O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-22(5)23(6)25(29)26(30)27(24)31-28/h11,13,15,29-30H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+/t28-/m0/s1.

What are the key properties of (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol?

(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol has a molecular weight of 426.64 g/mol, XLogP of 8.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol is sourced from PubChem (CID 163193306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).