(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate

C22H30O6 — CID 162940774

IUPAC(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate
SMILESC=C1CCC(OC(C)=O)C2(C)CCC3C(OC(=O)C3(C)OC(=O)C(C)=CC)C12
InChIInChI=1S/C22H30O6/c1-7-12(2)19(24)28-22(6)15-10-11-21(5)16(26-14(4)23)9-8-13(3)17(21)18(15)27-20(22)25/h7,15-18H,3,8-11H2,1-2,4-6H3
InChIKeyNEAIAFLYTVAUET-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.49
Rot. Bonds3

About (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate

(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate (PubChem CID 162940774) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate
PubChem CID162940774
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate
SMILESC=C1CCC(OC(C)=O)C2(C)CCC3C(OC(=O)C3(C)OC(=O)C(C)=CC)C12
InChIInChI=1S/C22H30O6/c1-7-12(2)19(24)28-22(6)15-10-11-21(5)16(26-14(4)23)9-8-13(3)17(21)18(15)27-20(22)25/h7,15-18H,3,8-11H2,1-2,4-6H3
InChIKeyNEAIAFLYTVAUET-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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'}

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Related Compounds

[(3S,3aR,4S,5aS,6S,9R,9aR,9bS)-4-acetyloxy-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate
CID 162856062
2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 163106806
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
[(3S,3aR,5aR,9bR)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate
CID 11024385
[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11391855
[(3S,3aR,4S,6R,7R,7aS)-3-acetyloxy-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101297663
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
[(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate
CID 10992128
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-acetyloxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162923195
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 5281468

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate?
The IUPAC name of (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate (CID 162940774) is (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate?
The canonical SMILES for (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate is C=C1CCC(OC(C)=O)C2(C)CCC3C(OC(=O)C3(C)OC(=O)C(C)=CC)C12.
What is the InChIKey of (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate?
The InChIKey is NEAIAFLYTVAUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-7-12(2)19(24)28-22(6)15-10-11-21(5)16(26-14(4)23)9-8-13(3)17(21)18(15)27-20(22)25/h7,15-18H,3,8-11H2,1-2,4-6H3.
What are the key properties of (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate?
(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162940774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).