1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol

C25H29NO2 — CID 139724938

IUPAC1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)(c1ccccc1C1=N[C@H](c3ccccc3)CO1)C2
InChIInChI=1S/C25H29NO2/c1-23(2)18-13-14-24(23,3)25(27,15-18)20-12-8-7-11-19(20)22-26-21(16-28-22)17-9-5-4-6-10-17/h4-12,18,21,27H,13-16H2,1-3H3/t18?,21-,24?,25?/m0/s1
InChIKeyRZSHTNBMJFSGOJ-MHVTXIJLSA-N
MW375.51 g/mol
LogP5.24
Rot. Bonds3

About 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol

1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 139724938) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID139724938
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)(c1ccccc1C1=N[C@H](c3ccccc3)CO1)C2
InChIInChI=1S/C25H29NO2/c1-23(2)18-13-14-24(23,3)25(27,15-18)20-12-8-7-11-19(20)22-26-21(16-28-22)17-9-5-4-6-10-17/h4-12,18,21,27H,13-16H2,1-3H3/t18?,21-,24?,25?/m0/s1
InChIKeyRZSHTNBMJFSGOJ-MHVTXIJLSA-N
XLogP5.24
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol (CID 139724938) is 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(C)C(O)(c1ccccc1C1=N[C@H](c3ccccc3)CO1)C2.
What is the InChIKey of 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is RZSHTNBMJFSGOJ-MHVTXIJLSA-N. The full InChI is InChI=1S/C25H29NO2/c1-23(2)18-13-14-24(23,3)25(27,15-18)20-12-8-7-11-19(20)22-26-21(16-28-22)17-9-5-4-6-10-17/h4-12,18,21,27H,13-16H2,1-3H3/t18?,21-,24?,25?/m0/s1.
What are the key properties of 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol?
1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 375.51 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 139724938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).