12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol

C22H25NO2 — CID 101422285

IUPAC12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol
SMILESCC(C)[C@H]1COC(c2cc3ccc2CCc2ccc(cc2O)CC3)=N1
InChIInChI=1S/C22H25NO2/c1-14(2)20-13-25-22(23-20)19-11-15-3-4-16-6-8-18(21(24)12-16)10-9-17(19)7-5-15/h5-8,11-12,14,20,24H,3-4,9-10,13H2,1-2H3/t20-/m1/s1
InChIKeyFZCKERLCJNWNFW-HXUWFJFHSA-N
MW335.45 g/mol
LogP4.08
Rot. Bonds2

About 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol

12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol (PubChem CID 101422285) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol.

Molecular Properties

Compound Name12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol
PubChem CID101422285
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol
SMILESCC(C)[C@H]1COC(c2cc3ccc2CCc2ccc(cc2O)CC3)=N1
InChIInChI=1S/C22H25NO2/c1-14(2)20-13-25-22(23-20)19-11-15-3-4-16-6-8-18(21(24)12-16)10-9-17(19)7-5-15/h5-8,11-12,14,20,24H,3-4,9-10,13H2,1-2H3/t20-/m1/s1
InChIKeyFZCKERLCJNWNFW-HXUWFJFHSA-N
XLogP4.08
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol?
The IUPAC name of 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol (CID 101422285) is 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol.
What is the SMILES notation for 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol?
The canonical SMILES for 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol is CC(C)[C@H]1COC(c2cc3ccc2CCc2ccc(cc2O)CC3)=N1.
What is the InChIKey of 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol?
The InChIKey is FZCKERLCJNWNFW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25NO2/c1-14(2)20-13-25-22(23-20)19-11-15-3-4-16-6-8-18(21(24)12-16)10-9-17(19)7-5-15/h5-8,11-12,14,20,24H,3-4,9-10,13H2,1-2H3/t20-/m1/s1.
What are the key properties of 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol?
12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol has a molecular weight of 335.45 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-ol is sourced from PubChem (CID 101422285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).