(2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol

C28H42O4 — CID 11430657

About (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol

(2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol (PubChem CID 11430657) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
• PubChem CID: 11430657
• Molecular Formula: C28H42O4
• Molecular Weight: 442.64 g/mol
• Exact Mass: 442.31
• IUPAC Name: (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
• SMILES: COC(/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)[C@H](O)C=C(C)C
• InChI: InChI=1S/C28H42O4/c1-19(2)16-25(30)27(31-7)21(4)12-8-10-20(3)11-9-14-28(6)15-13-23-18-24(29)17-22(5)26(23)32-28/h11-12,16-18,25,27,29-30H,8-10,13-15H2,1-7H3/b20-11+,21-12+/t25-,27?,28-/m1/s1
• InChIKey: HIGHTOPFNURUCC-OPOQHEMHSA-N
• XLogP: 6.58
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol?

The IUPAC name of (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol (CID 11430657) is (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol.

What is the SMILES notation for (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol?

The canonical SMILES for (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol is COC(/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)[C@H](O)C=C(C)C.

What is the InChIKey of (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol?

The InChIKey is HIGHTOPFNURUCC-OPOQHEMHSA-N. The full InChI is InChI=1S/C28H42O4/c1-19(2)16-25(30)27(31-7)21(4)12-8-10-20(3)11-9-14-28(6)15-13-23-18-24(29)17-22(5)26(23)32-28/h11-12,16-18,25,27,29-30H,8-10,13-15H2,1-7H3/b20-11+,21-12+/t25-,27?,28-/m1/s1.

What are the key properties of (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol?

(2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol has a molecular weight of 442.64 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 11430657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).