methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C18H19BrO5 — CID 98136866

IUPACmethyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC[C@@]1(C(=O)c2ccc(Br)cc2)[C@H]2C(C)(C)OC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C18H19BrO5/c1-5-17(12(20)10-6-8-11(19)9-7-10)13-16(2,3)24-15(22)18(13,17)14(21)23-4/h6-9,13H,5H2,1-4H3/t13-,17-,18+/m1/s1
InChIKeyZQBHEMWHIYVAQM-XWIAVFTESA-N
MW395.25 g/mol
LogP3.15
Rot. Bonds4

About methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 98136866) has the molecular formula C18H19BrO5 and a molecular weight of 395.25 g/mol. Its IUPAC name is methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID98136866
Molecular FormulaC18H19BrO5
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Namemethyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC[C@@]1(C(=O)c2ccc(Br)cc2)[C@H]2C(C)(C)OC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C18H19BrO5/c1-5-17(12(20)10-6-8-11(19)9-7-10)13-16(2,3)24-15(22)18(13,17)14(21)23-4/h6-9,13H,5H2,1-4H3/t13-,17-,18+/m1/s1
InChIKeyZQBHEMWHIYVAQM-XWIAVFTESA-N
XLogP3.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 98136866) is methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CC[C@@]1(C(=O)c2ccc(Br)cc2)[C@H]2C(C)(C)OC(=O)[C@@]21C(=O)OC.
What is the InChIKey of methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is ZQBHEMWHIYVAQM-XWIAVFTESA-N. The full InChI is InChI=1S/C18H19BrO5/c1-5-17(12(20)10-6-8-11(19)9-7-10)13-16(2,3)24-15(22)18(13,17)14(21)23-4/h6-9,13H,5H2,1-4H3/t13-,17-,18+/m1/s1.
What are the key properties of methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 98136866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).