1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

C69H80O17 — CID 87667718

IUPAC1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(OCC(O)COCC(COC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C69H80O17/c1-64(2,77)58(71)47-25-13-41(14-26-47)55(42-15-27-48(28-16-42)59(72)65(3,4)78)84-38-53(70)37-83-39-54(86-57(45-21-33-51(34-22-45)62(75)68(9,10)81)46-23-35-52(36-24-46)63(76)69(11,12)82)40-85-56(43-17-29-49(30-18-43)60(73)66(5,6)79)44-19-31-50(32-20-44)61(74)67(7,8)80/h13-36,53-57,70,77-82H,37-40H2,1-12H3
InChIKeyRWSNIXSSQBBKEJ-UHFFFAOYSA-N
MW1181.38 g/mol
LogP8.87
Rot. Bonds30

About 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 87667718) has the molecular formula C69H80O17 and a molecular weight of 1181.38 g/mol. Its IUPAC name is 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
PubChem CID87667718
Molecular FormulaC69H80O17
Molecular Weight1181.38 g/mol
Exact Mass1180.54
IUPAC Name1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(OCC(O)COCC(COC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C69H80O17/c1-64(2,77)58(71)47-25-13-41(14-26-47)55(42-15-27-48(28-16-42)59(72)65(3,4)78)84-38-53(70)37-83-39-54(86-57(45-21-33-51(34-22-45)62(75)68(9,10)81)46-23-35-52(36-24-46)63(76)69(11,12)82)40-85-56(43-17-29-49(30-18-43)60(73)66(5,6)79)44-19-31-50(32-20-44)61(74)67(7,8)80/h13-36,53-57,70,77-82H,37-40H2,1-12H3
InChIKeyRWSNIXSSQBBKEJ-UHFFFAOYSA-N
XLogP8.87
TPSA280.95 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.38
LogP ≤ 58.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 143790925
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-[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-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
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
1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 87667312
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-triethylsilyloxymethyl]phenyl]-2-methylpropan-1-one
CID 69038350
2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane
CID 142964351
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665
2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69039591

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (CID 87667718) is 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(C(OCC(O)COCC(COC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is RWSNIXSSQBBKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H80O17/c1-64(2,77)58(71)47-25-13-41(14-26-47)55(42-15-27-48(28-16-42)59(72)65(3,4)78)84-38-53(70)37-83-39-54(86-57(45-21-33-51(34-22-45)62(75)68(9,10)81)46-23-35-52(36-24-46)63(76)69(11,12)82)40-85-56(43-17-29-49(30-18-43)60(73)66(5,6)79)44-19-31-50(32-20-44)61(74)67(7,8)80/h13-36,53-57,70,77-82H,37-40H2,1-12H3.
What are the key properties of 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 1181.38 g/mol, XLogP of 8.87, 30 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 87667718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).