2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol

C61H68O4 — CID 58649262

IUPAC2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol
SMILESCCC(C[C@@H](CC)Oc1ccccc1-c1cc(C)cc(-c2c3c(cc4c2CCCC4)CCCC3)c1O)Oc1ccccc1-c1cc(C)cc(-c2c3c(cc4c2CCCC4)CCCC3)c1O
InChIInChI=1S/C61H68O4/c1-5-44(64-56-29-17-15-27-50(56)52-31-38(3)33-54(60(52)62)58-46-23-11-7-19-40(46)35-41-20-8-12-24-47(41)58)37-45(6-2)65-57-30-18-16-28-51(57)53-32-39(4)34-55(61(53)63)59-48-25-13-9-21-42(48)36-43-22-10-14-26-49(43)59/h15-18,27-36,44-45,62-63H,5-14,19-26,37H2,1-4H3/t44-,45?/m1/s1
InChIKeyQPUDGYICOXSMHU-XWQRBYOQSA-N
MW865.21 g/mol
LogP15.30
Rot. Bonds12

About 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol

2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol (PubChem CID 58649262) has the molecular formula C61H68O4 and a molecular weight of 865.21 g/mol. Its IUPAC name is 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol.

Molecular Properties

Compound Name2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol
PubChem CID58649262
Molecular FormulaC61H68O4
Molecular Weight865.21 g/mol
Exact Mass864.51
IUPAC Name2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol
SMILESCCC(C[C@@H](CC)Oc1ccccc1-c1cc(C)cc(-c2c3c(cc4c2CCCC4)CCCC3)c1O)Oc1ccccc1-c1cc(C)cc(-c2c3c(cc4c2CCCC4)CCCC3)c1O
InChIInChI=1S/C61H68O4/c1-5-44(64-56-29-17-15-27-50(56)52-31-38(3)33-54(60(52)62)58-46-23-11-7-19-40(46)35-41-20-8-12-24-47(41)58)37-45(6-2)65-57-30-18-16-28-51(57)53-32-39(4)34-55(61(53)63)59-48-25-13-9-21-42(48)36-43-22-10-14-26-49(43)59/h15-18,27-36,44-45,62-63H,5-14,19-26,37H2,1-4H3/t44-,45?/m1/s1
InChIKeyQPUDGYICOXSMHU-XWQRBYOQSA-N
XLogP15.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.21
LogP ≤ 515.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol?
The IUPAC name of 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol (CID 58649262) is 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol.
What is the SMILES notation for 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol?
The canonical SMILES for 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol is CCC(C[C@@H](CC)Oc1ccccc1-c1cc(C)cc(-c2c3c(cc4c2CCCC4)CCCC3)c1O)Oc1ccccc1-c1cc(C)cc(-c2c3c(cc4c2CCCC4)CCCC3)c1O.
What is the InChIKey of 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol?
The InChIKey is QPUDGYICOXSMHU-XWQRBYOQSA-N. The full InChI is InChI=1S/C61H68O4/c1-5-44(64-56-29-17-15-27-50(56)52-31-38(3)33-54(60(52)62)58-46-23-11-7-19-40(46)35-41-20-8-12-24-47(41)58)37-45(6-2)65-57-30-18-16-28-51(57)53-32-39(4)34-55(61(53)63)59-48-25-13-9-21-42(48)36-43-22-10-14-26-49(43)59/h15-18,27-36,44-45,62-63H,5-14,19-26,37H2,1-4H3/t44-,45?/m1/s1.
What are the key properties of 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol?
2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol has a molecular weight of 865.21 g/mol, XLogP of 15.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-5-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]heptan-3-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol is sourced from PubChem (CID 58649262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).