(4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole

C24H28BrNO — CID 138965131

IUPAC(4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2cc3ccc2CCc2ccc(c(CBr)c2)CC3)=N1
InChIInChI=1S/C24H28BrNO/c1-24(2,3)22-15-27-23(26-22)21-13-17-5-9-18-8-4-16(12-20(18)14-25)6-10-19(21)11-7-17/h4,7-8,11-13,22H,5-6,9-10,14-15H2,1-3H3/t22-/m1/s1
InChIKeyWHCVWMBJKVLIKM-JOCHJYFZSA-N
MW426.40 g/mol
LogP5.66
Rot. Bonds2

About (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole

(4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 138965131) has the molecular formula C24H28BrNO and a molecular weight of 426.40 g/mol. Its IUPAC name is (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID138965131
Molecular FormulaC24H28BrNO
Molecular Weight426.40 g/mol
Exact Mass425.14
IUPAC Name(4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2cc3ccc2CCc2ccc(c(CBr)c2)CC3)=N1
InChIInChI=1S/C24H28BrNO/c1-24(2,3)22-15-27-23(26-22)21-13-17-5-9-18-8-4-16(12-20(18)14-25)6-10-19(21)11-7-17/h4,7-8,11-13,22H,5-6,9-10,14-15H2,1-3H3/t22-/m1/s1
InChIKeyWHCVWMBJKVLIKM-JOCHJYFZSA-N
XLogP5.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 138965131) is (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2cc3ccc2CCc2ccc(c(CBr)c2)CC3)=N1.
What is the InChIKey of (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is WHCVWMBJKVLIKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28BrNO/c1-24(2,3)22-15-27-23(26-22)21-13-17-5-9-18-8-4-16(12-20(18)14-25)6-10-19(21)11-7-17/h4,7-8,11-13,22H,5-6,9-10,14-15H2,1-3H3/t22-/m1/s1.
What are the key properties of (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 426.40 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 138965131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).