methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate

C16H20O4 — CID 163066280

IUPACmethyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
SMILESC=C[C@]1(C)C[C@H]2OC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC
InChIInChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3/t12-,13-,16-/m1/s1
InChIKeyODNZGWQSPYLHGS-XJKCOSOUSA-N
MW276.33 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate

methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate (PubChem CID 163066280) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
PubChem CID163066280
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
SMILESC=C[C@]1(C)C[C@H]2OC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC
InChIInChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3/t12-,13-,16-/m1/s1
InChIKeyODNZGWQSPYLHGS-XJKCOSOUSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.56
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-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate
CID 162930058
(5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
CID 162886610
7-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 5316022
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650
methyl 2-[(3S,3aS,6S,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 11161755
2-[(5R,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid
CID 163045963
(4aR,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692910
5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 85256299
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692908
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
(1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 50993900
[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate
CID 10827360

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate (CID 163066280) is methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate is C=C[C@]1(C)C[C@H]2OC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC.
What is the InChIKey of methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate?
The InChIKey is ODNZGWQSPYLHGS-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3/t12-,13-,16-/m1/s1.
What are the key properties of methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate?
methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate is sourced from PubChem (CID 163066280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).