(3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole

C21H30BrNO2 — CID 11200644

IUPAC(3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole
SMILESCOC[C@]1(CCC(C)=C(C)C)OC(C)(C)N2c3ccc(Br)cc3C[C@H]21
InChIInChI=1S/C21H30BrNO2/c1-14(2)15(3)9-10-21(13-24-6)19-12-16-11-17(22)7-8-18(16)23(19)20(4,5)25-21/h7-8,11,19H,9-10,12-13H2,1-6H3/t19-,21-/m0/s1
InChIKeyUDRZEOXVMNPBQA-FPOVZHCZSA-N
MW408.38 g/mol
LogP5.47
Rot. Bonds5

About (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole

(3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole (PubChem CID 11200644) has the molecular formula C21H30BrNO2 and a molecular weight of 408.38 g/mol. Its IUPAC name is (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole.

Molecular Properties

Compound Name(3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole
PubChem CID11200644
Molecular FormulaC21H30BrNO2
Molecular Weight408.38 g/mol
Exact Mass407.15
IUPAC Name(3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole
SMILESCOC[C@]1(CCC(C)=C(C)C)OC(C)(C)N2c3ccc(Br)cc3C[C@H]21
InChIInChI=1S/C21H30BrNO2/c1-14(2)15(3)9-10-21(13-24-6)19-12-16-11-17(22)7-8-18(16)23(19)20(4,5)25-21/h7-8,11,19H,9-10,12-13H2,1-6H3/t19-,21-/m0/s1
InChIKeyUDRZEOXVMNPBQA-FPOVZHCZSA-N
XLogP5.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole?
The IUPAC name of (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole (CID 11200644) is (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole.
What is the SMILES notation for (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole?
The canonical SMILES for (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole is COC[C@]1(CCC(C)=C(C)C)OC(C)(C)N2c3ccc(Br)cc3C[C@H]21.
What is the InChIKey of (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole?
The InChIKey is UDRZEOXVMNPBQA-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H30BrNO2/c1-14(2)15(3)9-10-21(13-24-6)19-12-16-11-17(22)7-8-18(16)23(19)20(4,5)25-21/h7-8,11,19H,9-10,12-13H2,1-6H3/t19-,21-/m0/s1.
What are the key properties of (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole?
(3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole has a molecular weight of 408.38 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-6-bromo-3-(3,4-dimethylpent-3-enyl)-3-(methoxymethyl)-1,1-dimethyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indole is sourced from PubChem (CID 11200644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).