(1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one

C14H14O4 — CID 102423103

IUPAC(1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(C(=O)[C@@]23C[C@]2(C)COC3=O)cc1
InChIInChI=1S/C14H14O4/c1-13-7-14(13,12(16)18-8-13)11(15)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyAIRQCBXHMYUOMZ-ZIAGYGMSSA-N
MW246.26 g/mol
LogP1.83
Rot. Bonds3

About (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 102423103) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID102423103
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(C(=O)[C@@]23C[C@]2(C)COC3=O)cc1
InChIInChI=1S/C14H14O4/c1-13-7-14(13,12(16)18-8-13)11(15)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyAIRQCBXHMYUOMZ-ZIAGYGMSSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl)methanone
CID 19866797
N-(4-methoxyphenyl)-2-methyloxirane-2-carboxamide
CID 87336938
3-(4-methoxyphenyl)-5-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 115065280
(4-methoxybenzoyl)-λ2-stannane
CID 174742034
4-methoxybenzoic acid;silver
CID 140722019
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
4-methoxybenzoic acid;hydrobromide
CID 172731707
(6-methoxynaphthalen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477818
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
(2-amino-1-methylcyclopentyl)-(4-methoxyphenyl)methanone
CID 116607273
1,3-dioxol-4-yl-(4-methoxyphenyl)methanone
CID 141140452
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 102423103) is (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one is COc1ccc(C(=O)[C@@]23C[C@]2(C)COC3=O)cc1.
What is the InChIKey of (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is AIRQCBXHMYUOMZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H14O4/c1-13-7-14(13,12(16)18-8-13)11(15)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 246.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 102423103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).