(2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol

C28H42O2 — CID 162977943

About (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol

(2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol (PubChem CID 162977943) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
• PubChem CID: 162977943
• Molecular Formula: C28H42O2
• Molecular Weight: 410.64 g/mol
• Exact Mass: 410.32
• IUPAC Name: (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCC[C@@]1(C)CCc2c(cc(C)c(O)c2C)O1
• InChI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)27(29)23(5)19-26(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/t28-/m0/s1
• InChIKey: KNOLXXFWGWYXEX-NDEPHWFRSA-N
• XLogP: 8.29
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.64
LogP ≤ 5	8.29
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)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol?

The IUPAC name of (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol (CID 162977943) is (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol.

What is the SMILES notation for (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol?

The canonical SMILES for (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol is CC(C)=CCCC(C)=CCCC(C)=CCC[C@@]1(C)CCc2c(cc(C)c(O)c2C)O1.

What is the InChIKey of (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol?

The InChIKey is KNOLXXFWGWYXEX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)27(29)23(5)19-26(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/t28-/m0/s1.

What are the key properties of (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol?

(2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol has a molecular weight of 410.64 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 162977943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).