5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid

C30H40O6 — CID 67642562

About 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid

5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 67642562) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid
• PubChem CID: 67642562
• Molecular Formula: C30H40O6
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.28
• IUPAC Name: 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid
• SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C=CCCOc1ccc(OCCCC(C)(C)C(=O)O)cc1)O2
• InChI: InChI=1S/C30H40O6/c1-20-21(2)27-25(22(3)26(20)31)14-17-30(6,36-27)16-7-8-18-34-23-10-12-24(13-11-23)35-19-9-15-29(4,5)28(32)33/h7,10-13,16,31H,8-9,14-15,17-19H2,1-6H3,(H,32,33)/t30-/m0/s1
• InChIKey: ZMJHOJOEKHAEKS-PMERELPUSA-N
• XLogP: 6.70
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid?

The IUPAC name of 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid (CID 67642562) is 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid.

What is the SMILES notation for 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid?

The canonical SMILES for 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid is Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C=CCCOc1ccc(OCCCC(C)(C)C(=O)O)cc1)O2.

What is the InChIKey of 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid?

The InChIKey is ZMJHOJOEKHAEKS-PMERELPUSA-N. The full InChI is InChI=1S/C30H40O6/c1-20-21(2)27-25(22(3)26(20)31)14-17-30(6,36-27)16-7-8-18-34-23-10-12-24(13-11-23)35-19-9-15-29(4,5)28(32)33/h7,10-13,16,31H,8-9,14-15,17-19H2,1-6H3,(H,32,33)/t30-/m0/s1.

What are the key properties of 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid?

5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 496.64 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]but-3-enoxy]phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 67642562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).