3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one

C75H88O10 — CID 163969283

IUPAC3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one
SMILESCc1cc(O)c(C2CCCCC2)cc1C(c1cc(C2CCCCC2)c(O)cc1C)c1cc(Cc2ccc(OC3CCOC3=O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)ccc1OC1CCOC1=O
InChIInChI=1S/C75H88O10/c1-44-33-64(76)58(50-17-9-5-10-18-50)40-54(44)72(55-41-59(65(77)34-45(55)2)51-19-11-6-12-20-51)62-38-48(25-27-68(62)84-70-29-31-82-74(70)80)37-49-26-28-69(85-71-30-32-83-75(71)81)63(39-49)73(56-42-60(66(78)35-46(56)3)52-21-13-7-14-22-52)57-43-61(67(79)36-47(57)4)53-23-15-8-16-24-53/h25-28,33-36,38-43,50-53,70-73,76-79H,5-24,29-32,37H2,1-4H3
InChIKeySOOUXACGABIRMM-UHFFFAOYSA-N
MW1149.52 g/mol
LogP17.27
Rot. Bonds16

About 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one

3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one (PubChem CID 163969283) has the molecular formula C75H88O10 and a molecular weight of 1149.52 g/mol. Its IUPAC name is 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one
PubChem CID163969283
Molecular FormulaC75H88O10
Molecular Weight1149.52 g/mol
Exact Mass1148.64
IUPAC Name3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one
SMILESCc1cc(O)c(C2CCCCC2)cc1C(c1cc(C2CCCCC2)c(O)cc1C)c1cc(Cc2ccc(OC3CCOC3=O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)ccc1OC1CCOC1=O
InChIInChI=1S/C75H88O10/c1-44-33-64(76)58(50-17-9-5-10-18-50)40-54(44)72(55-41-59(65(77)34-45(55)2)51-19-11-6-12-20-51)62-38-48(25-27-68(62)84-70-29-31-82-74(70)80)37-49-26-28-69(85-71-30-32-83-75(71)81)63(39-49)73(56-42-60(66(78)35-46(56)3)52-21-13-7-14-22-52)57-43-61(67(79)36-47(57)4)53-23-15-8-16-24-53/h25-28,33-36,38-43,50-53,70-73,76-79H,5-24,29-32,37H2,1-4H3
InChIKeySOOUXACGABIRMM-UHFFFAOYSA-N
XLogP17.27
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.52
LogP ≤ 517.27
H-Bond Donors ≤ 54
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 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one?
The IUPAC name of 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one (CID 163969283) is 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one?
The canonical SMILES for 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one is Cc1cc(O)c(C2CCCCC2)cc1C(c1cc(C2CCCCC2)c(O)cc1C)c1cc(Cc2ccc(OC3CCOC3=O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)ccc1OC1CCOC1=O.
What is the InChIKey of 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one?
The InChIKey is SOOUXACGABIRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H88O10/c1-44-33-64(76)58(50-17-9-5-10-18-50)40-54(44)72(55-41-59(65(77)34-45(55)2)51-19-11-6-12-20-51)62-38-48(25-27-68(62)84-70-29-31-82-74(70)80)37-49-26-28-69(85-71-30-32-83-75(71)81)63(39-49)73(56-42-60(66(78)35-46(56)3)52-21-13-7-14-22-52)57-43-61(67(79)36-47(57)4)53-23-15-8-16-24-53/h25-28,33-36,38-43,50-53,70-73,76-79H,5-24,29-32,37H2,1-4H3.
What are the key properties of 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one?
3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one has a molecular weight of 1149.52 g/mol, XLogP of 17.27, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenoxy]oxolan-2-one is sourced from PubChem (CID 163969283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).