[(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate

C16H18O4 — CID 11961718

IUPAC[(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate
SMILESCOc1cccc2c1[C@@](/C=C\C(C)=O)(OC(C)=O)[C@H]2C
InChIInChI=1S/C16H18O4/c1-10(17)8-9-16(20-12(3)18)11(2)13-6-5-7-14(19-4)15(13)16/h5-9,11H,1-4H3/b9-8-/t11-,16-/m0/s1
InChIKeyAPORGGFKMZUMOI-VCSMJCPESA-N
MW274.32 g/mol
LogP2.72
Rot. Bonds4

About [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate

[(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate (PubChem CID 11961718) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate.

Molecular Properties

Compound Name[(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate
PubChem CID11961718
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name[(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate
SMILESCOc1cccc2c1[C@@](/C=C\C(C)=O)(OC(C)=O)[C@H]2C
InChIInChI=1S/C16H18O4/c1-10(17)8-9-16(20-12(3)18)11(2)13-6-5-7-14(19-4)15(13)16/h5-9,11H,1-4H3/b9-8-/t11-,16-/m0/s1
InChIKeyAPORGGFKMZUMOI-VCSMJCPESA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate with MolForge

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Related Compounds

trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
[(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate
CID 101420147
acetyl 2,6-dimethoxybenzoate
CID 57154954
2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-6-methoxyphenol
CID 178197018
5-(2-methoxyphenyl)pent-3-en-2-one
CID 56996331
(1-aminocyclopropyl)-(2,6-dimethoxyphenyl)methanone
CID 116811529
4-acetyl-8-methoxy-4H-isochromene-1,3-dione
CID 121010360
1-[1-(2-fluoro-6-methoxyphenyl)cyclopropyl]ethanone
CID 83808664
(2-hydroxy-6-methoxyphenyl)methyl acetate
CID 162054633
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821

Frequently Asked Questions

What is the IUPAC name of [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate?
The IUPAC name of [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate (CID 11961718) is [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate.
What is the SMILES notation for [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate?
The canonical SMILES for [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate is COc1cccc2c1[C@@](/C=C\C(C)=O)(OC(C)=O)[C@H]2C.
What is the InChIKey of [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate?
The InChIKey is APORGGFKMZUMOI-VCSMJCPESA-N. The full InChI is InChI=1S/C16H18O4/c1-10(17)8-9-16(20-12(3)18)11(2)13-6-5-7-14(19-4)15(13)16/h5-9,11H,1-4H3/b9-8-/t11-,16-/m0/s1.
What are the key properties of [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate?
[(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate has a molecular weight of 274.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate is sourced from PubChem (CID 11961718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).