[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate

C21H28O5 — CID 11325867

IUPAC[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CCC2=C[C@@H]3OC(=O)C(C)=C3[C@@H](OC)[C@]2(C)[C@H]1C
InChIInChI=1S/C21H28O5/c1-7-11(2)19(22)25-15-9-8-14-10-16-17(12(3)20(23)26-16)18(24-6)21(14,5)13(15)4/h7,10,13,15-16,18H,8-9H2,1-6H3/b11-7-/t13-,15-,16-,18+,21+/m0/s1
InChIKeyWKZIMJTUNFMKDY-QUPJYPITSA-N
MW360.45 g/mol
LogP3.50
Rot. Bonds3

About [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate

[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate (PubChem CID 11325867) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
PubChem CID11325867
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CCC2=C[C@@H]3OC(=O)C(C)=C3[C@@H](OC)[C@]2(C)[C@H]1C
InChIInChI=1S/C21H28O5/c1-7-11(2)19(22)25-15-9-8-14-10-16-17(12(3)20(23)26-16)18(24-6)21(14,5)13(15)4/h7,10,13,15-16,18H,8-9H2,1-6H3/b11-7-/t13-,15-,16-,18+,21+/m0/s1
InChIKeyWKZIMJTUNFMKDY-QUPJYPITSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 24905756
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 6440434
[(1S,2R,7R,8aS)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162985817
[(4S,4aR,5R,6S,9aR)-4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14287026
[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469
[(4S,4aR,5R,6R,8aR)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 102597113
[(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 11727702
[(4S,4aR,5S,8aR,9aS)-9a-methoxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 71763434
[(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
CID 14287021
(2,3,4a,5-tetramethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162940313

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate (CID 11325867) is [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CCC2=C[C@@H]3OC(=O)C(C)=C3[C@@H](OC)[C@]2(C)[C@H]1C.
What is the InChIKey of [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is WKZIMJTUNFMKDY-QUPJYPITSA-N. The full InChI is InChI=1S/C21H28O5/c1-7-11(2)19(22)25-15-9-8-14-10-16-17(12(3)20(23)26-16)18(24-6)21(14,5)13(15)4/h7,10,13,15-16,18H,8-9H2,1-6H3/b11-7-/t13-,15-,16-,18+,21+/m0/s1.
What are the key properties of [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 360.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 11325867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).