2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol

C62H70O4 — CID 143133848

IUPAC2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol
SMILESCc1cc(C2=C3CCCCC3=CC3CCCCC23)c(O)c(-c2ccccc2OCC2CCCC[C@H]2COc2ccccc2-c2cc(C)cc(-c3c4c(cc5c3CCCC5)CCCC4)c2O)c1
InChIInChI=1S/C62H70O4/c1-39-31-53(61(63)55(33-39)59-47-23-9-5-17-41(47)35-42-18-6-10-24-48(42)59)51-27-13-15-29-57(51)65-37-45-21-3-4-22-46(45)38-66-58-30-16-14-28-52(58)54-32-40(2)34-56(62(54)64)60-49-25-11-7-19-43(49)36-44-20-8-12-26-50(44)60/h13-16,27-36,41,45-47,63-64H,3-12,17-26,37-38H2,1-2H3/t41?,45?,46-,47?/m0/s1
InChIKeyHPOBVTADWBUISQ-XTTZPMHLSA-N
MW879.24 g/mol
LogP15.81
Rot. Bonds10

About 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol

2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol (PubChem CID 143133848) has the molecular formula C62H70O4 and a molecular weight of 879.24 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol
PubChem CID143133848
Molecular FormulaC62H70O4
Molecular Weight879.24 g/mol
Exact Mass878.53
IUPAC Name2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol
SMILESCc1cc(C2=C3CCCCC3=CC3CCCCC23)c(O)c(-c2ccccc2OCC2CCCC[C@H]2COc2ccccc2-c2cc(C)cc(-c3c4c(cc5c3CCCC5)CCCC4)c2O)c1
InChIInChI=1S/C62H70O4/c1-39-31-53(61(63)55(33-39)59-47-23-9-5-17-41(47)35-42-18-6-10-24-48(42)59)51-27-13-15-29-57(51)65-37-45-21-3-4-22-46(45)38-66-58-30-16-14-28-52(58)54-32-40(2)34-56(62(54)64)60-49-25-11-7-19-43(49)36-44-20-8-12-26-50(44)60/h13-16,27-36,41,45-47,63-64H,3-12,17-26,37-38H2,1-2H3/t41?,45?,46-,47?/m0/s1
InChIKeyHPOBVTADWBUISQ-XTTZPMHLSA-N
XLogP15.81
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.24
LogP ≤ 515.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol?
The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol (CID 143133848) is 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol is Cc1cc(C2=C3CCCCC3=CC3CCCCC23)c(O)c(-c2ccccc2OCC2CCCC[C@H]2COc2ccccc2-c2cc(C)cc(-c3c4c(cc5c3CCCC5)CCCC4)c2O)c1.
What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol?
The InChIKey is HPOBVTADWBUISQ-XTTZPMHLSA-N. The full InChI is InChI=1S/C62H70O4/c1-39-31-53(61(63)55(33-39)59-47-23-9-5-17-41(47)35-42-18-6-10-24-48(42)59)51-27-13-15-29-57(51)65-37-45-21-3-4-22-46(45)38-66-58-30-16-14-28-52(58)54-32-40(2)34-56(62(54)64)60-49-25-11-7-19-43(49)36-44-20-8-12-26-50(44)60/h13-16,27-36,41,45-47,63-64H,3-12,17-26,37-38H2,1-2H3/t41?,45?,46-,47?/m0/s1.
What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol?
2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol has a molecular weight of 879.24 g/mol, XLogP of 15.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,7,8,9a-decahydroanthracen-9-yl)-6-[2-[[(2R)-2-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol is sourced from PubChem (CID 143133848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).