(3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C17H20BrNO2 — CID 11245023

IUPAC(3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCCCC/C=C(/Br)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C17H20BrNO2/c1-2-3-4-5-10-15(18)19-16-13-9-7-6-8-12(13)11-14(16)21-17(19)20/h6-10,14,16H,2-5,11H2,1H3/b15-10-/t14-,16+/m1/s1
InChIKeyCFXOUNIKEGMHNX-NCIRPWHGSA-N
MW350.26 g/mol
LogP4.92
Rot. Bonds5

About (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 11245023) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID11245023
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCCCC/C=C(/Br)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C17H20BrNO2/c1-2-3-4-5-10-15(18)19-16-13-9-7-6-8-12(13)11-14(16)21-17(19)20/h6-10,14,16H,2-5,11H2,1H3/b15-10-/t14-,16+/m1/s1
InChIKeyCFXOUNIKEGMHNX-NCIRPWHGSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(3aS-cis)-(-)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10954036
(3aR-cis)-(+)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 11789720
1,3a,4,8b-Tetrahydroindeno[1,2-d]oxazol-2-one
CID 4377951
methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate
CID 101335070
1-((3aS,8aR)-8,8a-Dihydro-2,2-dimethyl-2H-indeno(1,2-d)oxazol-3(3aH)-yl)-3-phenyl-1-propanone
CID 9883598
3-propionyl-(3aS-cis)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10966336
3-propionyl-(3aR-cis)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 15145888
tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate
CID 164603579
1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone
CID 10935712
(3aR,8bS)-1-amino-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11127070
(3aR,8bS)-1-[[(3R)-2-methylpentan-3-yl]amino]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11277344
(3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11380194

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 11245023) is (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CCCCC/C=C(/Br)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is CFXOUNIKEGMHNX-NCIRPWHGSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-2-3-4-5-10-15(18)19-16-13-9-7-6-8-12(13)11-14(16)21-17(19)20/h6-10,14,16H,2-5,11H2,1H3/b15-10-/t14-,16+/m1/s1.
What are the key properties of (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 350.26 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 11245023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).