2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one

C27H36O6 — CID 69038874

IUPAC2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(OCCCCCCO)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C27H36O6/c1-26(2,31)24(29)21-13-9-19(10-14-21)23(33-18-8-6-5-7-17-28)20-11-15-22(16-12-20)25(30)27(3,4)32/h9-16,23,28,31-32H,5-8,17-18H2,1-4H3
InChIKeyWNJDRXYGQYLLMK-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.25
Rot. Bonds13

About 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one

2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one (PubChem CID 69038874) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
PubChem CID69038874
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(OCCCCCCO)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C27H36O6/c1-26(2,31)24(29)21-13-9-19(10-14-21)23(33-18-8-6-5-7-17-28)20-11-15-22(16-12-20)25(30)27(3,4)32/h9-16,23,28,31-32H,5-8,17-18H2,1-4H3
InChIKeyWNJDRXYGQYLLMK-UHFFFAOYSA-N
XLogP4.25
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667241
1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040394
1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87666836
2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69039591
1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 87667312
1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667975
1-[4-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69039598
1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 143790925
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-triethylsilyloxymethyl]phenyl]-2-methylpropan-1-one
CID 69038350
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
CID 68739413
2-hydroxy-1-[4-[10-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]decoxymethyl]phenyl]-2-methylpropan-1-one
CID 91546266

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one (CID 69038874) is 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(C(OCCCCCCO)c2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one?
The InChIKey is WNJDRXYGQYLLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-26(2,31)24(29)21-13-9-19(10-14-21)23(33-18-8-6-5-7-17-28)20-11-15-22(16-12-20)25(30)27(3,4)32/h9-16,23,28,31-32H,5-8,17-18H2,1-4H3.
What are the key properties of 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one?
2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one has a molecular weight of 456.58 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 69038874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).