(E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol

C25H39BrO2 — CID 159207141

About (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol

(E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol (PubChem CID 159207141) has the molecular formula C25H39BrO2 and a molecular weight of 451.49 g/mol. Its IUPAC name is (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol.

Molecular Properties

• Compound Name: (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol
• PubChem CID: 159207141
• Molecular Formula: C25H39BrO2
• Molecular Weight: 451.49 g/mol
• Exact Mass: 450.21
• IUPAC Name: (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol
• SMILES: C/C(=C\CC[C@]1(C)CCc2c(C)c(C)c(C)c(C)c2O1)CCC(O)C(C)(C)Br
• InChI: InChI=1S/C25H39BrO2/c1-16(11-12-22(27)24(6,7)26)10-9-14-25(8)15-13-21-19(4)17(2)18(3)20(5)23(21)28-25/h10,22,27H,9,11-15H2,1-8H3/b16-10+/t22?,25-/m1/s1
• InChIKey: YQNFDOAAVVTGTA-JOYLKFQUSA-N
• XLogP: 7.05
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol?

The IUPAC name of (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol (CID 159207141) is (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol.

What is the SMILES notation for (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol?

The canonical SMILES for (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol is C/C(=C\CC[C@]1(C)CCc2c(C)c(C)c(C)c(C)c2O1)CCC(O)C(C)(C)Br.

What is the InChIKey of (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol?

The InChIKey is YQNFDOAAVVTGTA-JOYLKFQUSA-N. The full InChI is InChI=1S/C25H39BrO2/c1-16(11-12-22(27)24(6,7)26)10-9-14-25(8)15-13-21-19(4)17(2)18(3)20(5)23(21)28-25/h10,22,27H,9,11-15H2,1-8H3/b16-10+/t22?,25-/m1/s1.

What are the key properties of (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol?

(E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol has a molecular weight of 451.49 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol is sourced from PubChem (CID 159207141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).