(2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol

C27H40O2 — CID 162963850

About (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol

(2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol (PubChem CID 162963850) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol.

Molecular Properties

• Compound Name: (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
• PubChem CID: 162963850
• Molecular Formula: C27H40O2
• Molecular Weight: 396.62 g/mol
• Exact Mass: 396.30
• IUPAC Name: (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCC[C@@]1(C)CCc2cc(C)cc(O)c2O1
• InChI: InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-18-23(5)19-25(28)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/t27-/m0/s1
• InChIKey: OIQSJARKGWXUBY-MHZLTWQESA-N
• XLogP: 7.98
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.62
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol?

The IUPAC name of (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol (CID 162963850) is (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol.

What is the SMILES notation for (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol?

The canonical SMILES for (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol is CC(C)=CCCC(C)=CCCC(C)=CCC[C@@]1(C)CCc2cc(C)cc(O)c2O1.

What is the InChIKey of (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol?

The InChIKey is OIQSJARKGWXUBY-MHZLTWQESA-N. The full InChI is InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-18-23(5)19-25(28)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/t27-/m0/s1.

What are the key properties of (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol?

(2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol has a molecular weight of 396.62 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol is sourced from PubChem (CID 162963850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).