[(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate

C22H30O6 — CID 162883280

IUPAC[(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC=C(C)[C@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C22H30O6/c1-7-11(2)20(24)27-16-9-8-12(3)18-19-15(13(4)21(25)28-19)10-17(22(16,18)6)26-14(5)23/h7-8,13,15-19H,9-10H2,1-6H3/b11-7-/t13-,15+,16+,17+,18+,19-,22+/m1/s1
InChIKeyAIRAUUXPYGGOPL-MFYALCLXSA-N
MW390.48 g/mol
LogP3.35
Rot. Bonds3

About [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate

[(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162883280) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
PubChem CID162883280
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC=C(C)[C@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C22H30O6/c1-7-11(2)20(24)27-16-9-8-12(3)18-19-15(13(4)21(25)28-19)10-17(22(16,18)6)26-14(5)23/h7-8,13,15-19H,9-10H2,1-6H3/b11-7-/t13-,15+,16+,17+,18+,19-,22+/m1/s1
InChIKeyAIRAUUXPYGGOPL-MFYALCLXSA-N
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate (CID 162883280) is [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CC=C(C)[C@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is AIRAUUXPYGGOPL-MFYALCLXSA-N. The full InChI is InChI=1S/C22H30O6/c1-7-11(2)20(24)27-16-9-8-12(3)18-19-15(13(4)21(25)28-19)10-17(22(16,18)6)26-14(5)23/h7-8,13,15-19H,9-10H2,1-6H3/b11-7-/t13-,15+,16+,17+,18+,19-,22+/m1/s1.
What are the key properties of [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
[(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162883280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).