(1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C42H54O3 — CID 101336165

IUPAC(1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C#Cc1cc(C#C[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)cc(C#C[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)c1)C2
InChIInChI=1S/C42H54O3/c1-34(2)31-13-16-37(34,7)40(43,25-31)19-10-28-22-29(11-20-41(44)26-32-14-17-38(41,8)35(32,3)4)24-30(23-28)12-21-42(45)27-33-15-18-39(42,9)36(33,5)6/h22-24,31-33,43-45H,13-18,25-27H2,1-9H3/t31-,32-,33-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyWYFTZQCWAJUAGH-AACVVRRSSA-N
MW606.89 g/mol
LogP7.47
Rot. Bonds

About (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 101336165) has the molecular formula C42H54O3 and a molecular weight of 606.89 g/mol. Its IUPAC name is (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID101336165
Molecular FormulaC42H54O3
Molecular Weight606.89 g/mol
Exact Mass606.41
IUPAC Name(1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C#Cc1cc(C#C[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)cc(C#C[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)c1)C2
InChIInChI=1S/C42H54O3/c1-34(2)31-13-16-37(34,7)40(43,25-31)19-10-28-22-29(11-20-41(44)26-32-14-17-38(41,8)35(32,3)4)24-30(23-28)12-21-42(45)27-33-15-18-39(42,9)36(33,5)6/h22-24,31-33,43-45H,13-18,25-27H2,1-9H3/t31-,32-,33-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyWYFTZQCWAJUAGH-AACVVRRSSA-N
XLogP7.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.89
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 101336165) is (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C#Cc1cc(C#C[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)cc(C#C[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)c1)C2.
What is the InChIKey of (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is WYFTZQCWAJUAGH-AACVVRRSSA-N. The full InChI is InChI=1S/C42H54O3/c1-34(2)31-13-16-37(34,7)40(43,25-31)19-10-28-22-29(11-20-41(44)26-32-14-17-38(41,8)35(32,3)4)24-30(23-28)12-21-42(45)27-33-15-18-39(42,9)36(33,5)6/h22-24,31-33,43-45H,13-18,25-27H2,1-9H3/t31-,32-,33-,37-,38-,39-,40-,41-,42-/m1/s1.
What are the key properties of (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 606.89 g/mol, XLogP of 7.47, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-[2-[3,5-bis[2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethynyl]phenyl]ethynyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 101336165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).