methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate

C16H18O4 — CID 642904

IUPACmethyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate
SMILESC=C[C@@]1(C)C=C2OC(=O)C(C)=C2C[C@H]1C(=C)C(=O)OC
InChIInChI=1S/C16H18O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,8,12H,1,3,7H2,2,4-5H3/t12-,16-/m0/s1
InChIKeyJVYKKRDPTBBMIB-LRDDRELGSA-N
MW274.32 g/mol
LogP2.68
Rot. Bonds3

About methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate

methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate (PubChem CID 642904) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate
PubChem CID642904
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate
SMILESC=C[C@@]1(C)C=C2OC(=O)C(C)=C2C[C@H]1C(=C)C(=O)OC
InChIInChI=1S/C16H18O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,8,12H,1,3,7H2,2,4-5H3/t12-,16-/m0/s1
InChIKeyJVYKKRDPTBBMIB-LRDDRELGSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate with MolForge

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Related Compounds

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CID 10379244
3,5,9a-Trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
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hiiranlactone C
CID 52912460
methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
CID 10814525
(4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
CID 11107569
methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
CID 75152145
3,8a-dimethyl-5-methylidene-4a,6-dihydro-4H-benzo[f][1]benzofuran-2-one
CID 78384773
methyl 3-[(1R,3aR,4S,4'S,5R)-1',4,4'-trimethyl-4'-[(1Z,2S)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
CID 101073853
5-Methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one
CID 156581621
(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione
CID 162801011
(4aR,9aR)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
CID 162898395
methyl 3-[(1R,3aS,4R,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
CID 163032874

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate (CID 642904) is methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate is C=C[C@@]1(C)C=C2OC(=O)C(C)=C2C[C@H]1C(=C)C(=O)OC.
What is the InChIKey of methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate?
The InChIKey is JVYKKRDPTBBMIB-LRDDRELGSA-N. The full InChI is InChI=1S/C16H18O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,8,12H,1,3,7H2,2,4-5H3/t12-,16-/m0/s1.
What are the key properties of methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate?
methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate has a molecular weight of 274.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate is sourced from PubChem (CID 642904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).