2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid

C75H92O12 — CID 101454099

IUPAC2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid
SMILESCc1cc(O)c(C2CCCCC2)cc1C(c1cc(C2CCCCC2)c(O)cc1C)c1cc(Cc2ccc(OC(CCO)C(=O)O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)ccc1OC(CCO)C(=O)O
InChIInChI=1S/C75H92O12/c1-44-33-64(78)58(50-17-9-5-10-18-50)40-54(44)72(55-41-59(65(79)34-45(55)2)51-19-11-6-12-20-51)62-38-48(25-27-68(62)86-70(29-31-76)74(82)83)37-49-26-28-69(87-71(30-32-77)75(84)85)63(39-49)73(56-42-60(66(80)35-46(56)3)52-21-13-7-14-22-52)57-43-61(67(81)36-47(57)4)53-23-15-8-16-24-53/h25-28,33-36,38-43,50-53,70-73,76-81H,5-24,29-32,37H2,1-4H3,(H,82,83)(H,84,85)
InChIKeyXHLFHIYSZLYNIK-UHFFFAOYSA-N
MW1185.55 g/mol
LogP16.31
Rot. Bonds22

About 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid

2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid (PubChem CID 101454099) has the molecular formula C75H92O12 and a molecular weight of 1185.55 g/mol. Its IUPAC name is 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid
PubChem CID101454099
Molecular FormulaC75H92O12
Molecular Weight1185.55 g/mol
Exact Mass1184.66
IUPAC Name2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid
SMILESCc1cc(O)c(C2CCCCC2)cc1C(c1cc(C2CCCCC2)c(O)cc1C)c1cc(Cc2ccc(OC(CCO)C(=O)O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)ccc1OC(CCO)C(=O)O
InChIInChI=1S/C75H92O12/c1-44-33-64(78)58(50-17-9-5-10-18-50)40-54(44)72(55-41-59(65(79)34-45(55)2)51-19-11-6-12-20-51)62-38-48(25-27-68(62)86-70(29-31-76)74(82)83)37-49-26-28-69(87-71(30-32-77)75(84)85)63(39-49)73(56-42-60(66(80)35-46(56)3)52-21-13-7-14-22-52)57-43-61(67(81)36-47(57)4)53-23-15-8-16-24-53/h25-28,33-36,38-43,50-53,70-73,76-81H,5-24,29-32,37H2,1-4H3,(H,82,83)(H,84,85)
InChIKeyXHLFHIYSZLYNIK-UHFFFAOYSA-N
XLogP16.31
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.55
LogP ≤ 516.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid?
The IUPAC name of 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid (CID 101454099) is 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid is Cc1cc(O)c(C2CCCCC2)cc1C(c1cc(C2CCCCC2)c(O)cc1C)c1cc(Cc2ccc(OC(CCO)C(=O)O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)ccc1OC(CCO)C(=O)O.
What is the InChIKey of 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid?
The InChIKey is XHLFHIYSZLYNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H92O12/c1-44-33-64(78)58(50-17-9-5-10-18-50)40-54(44)72(55-41-59(65(79)34-45(55)2)51-19-11-6-12-20-51)62-38-48(25-27-68(62)86-70(29-31-76)74(82)83)37-49-26-28-69(87-71(30-32-77)75(84)85)63(39-49)73(56-42-60(66(80)35-46(56)3)52-21-13-7-14-22-52)57-43-61(67(81)36-47(57)4)53-23-15-8-16-24-53/h25-28,33-36,38-43,50-53,70-73,76-81H,5-24,29-32,37H2,1-4H3,(H,82,83)(H,84,85).
What are the key properties of 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid?
2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid has a molecular weight of 1185.55 g/mol, XLogP of 16.31, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid is sourced from PubChem (CID 101454099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).