[(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

C20H24O4 — CID 162904009

IUPAC[(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)OC2=CC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-14-9-7-8-12(3)20(14,17)5/h6,9-10,12,17H,7-8H2,1-5H3/b11-6-/t12-,17+,20+/m0/s1
InChIKeyIUILTPPQAYRTKI-VCVVZTQCSA-N
MW328.41 g/mol
LogP4.00
Rot. Bonds2

About [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

[(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162904009) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID162904009
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name[(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)OC2=CC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-14-9-7-8-12(3)20(14,17)5/h6,9-10,12,17H,7-8H2,1-5H3/b11-6-/t12-,17+,20+/m0/s1
InChIKeyIUILTPPQAYRTKI-VCVVZTQCSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

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Malayenolide C
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[(5aS,9aS)-6,6,9a-trimethyl-3-oxo-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
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PF1092A
CID 9904563
Jolkinolide E
CID 5318716
PF1092C
CID 10084054
Atractylenolide I [M+H]+
CID 14448072
[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 21679194

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (CID 162904009) is [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)OC2=CC2=CCC[C@H](C)[C@]21C.
What is the InChIKey of [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is IUILTPPQAYRTKI-VCVVZTQCSA-N. The full InChI is InChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-14-9-7-8-12(3)20(14,17)5/h6,9-10,12,17H,7-8H2,1-5H3/b11-6-/t12-,17+,20+/m0/s1.
What are the key properties of [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
[(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162904009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).