[(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate

C20H24O4 — CID 101306811

IUPAC[(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C=C[C@H](OC(=O)/C(C)=C\C)[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C20H24O4/c1-6-11(2)18(21)23-15-8-7-12(3)16-17-14(9-10-20(15,16)5)13(4)19(22)24-17/h6-8,14-17H,3-4,9-10H2,1-2,5H3/b11-6-/t14-,15-,16+,17-,20-/m0/s1
InChIKeyJBUBIHUTEIWJSH-IDDFNINDSA-N
MW328.41 g/mol
LogP3.50
Rot. Bonds2

About [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate

[(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate (PubChem CID 101306811) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
PubChem CID101306811
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name[(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C=C[C@H](OC(=O)/C(C)=C\C)[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C20H24O4/c1-6-11(2)18(21)23-15-8-7-12(3)16-17-14(9-10-20(15,16)5)13(4)19(22)24-17/h6-8,14-17H,3-4,9-10H2,1-2,5H3/b11-6-/t14-,15-,16+,17-,20-/m0/s1
InChIKeyJBUBIHUTEIWJSH-IDDFNINDSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

(3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 4872995
[(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
[(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
[(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] benzoate
CID 164623299
(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione
CID 162911590
[(3aR,6S,7S,8S,8aR)-7-[(Z)-but-2-enoyl]-7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylbut-2-enoate
CID 162923909
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(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
(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
CID 162842218
(4,8,9-trihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 163045318
[(3R,4S,8R,9R,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163076373
(4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162872767

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate (CID 101306811) is [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate is C=C1C=C[C@H](OC(=O)/C(C)=C\C)[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is JBUBIHUTEIWJSH-IDDFNINDSA-N. The full InChI is InChI=1S/C20H24O4/c1-6-11(2)18(21)23-15-8-7-12(3)16-17-14(9-10-20(15,16)5)13(4)19(22)24-17/h6-8,14-17H,3-4,9-10H2,1-2,5H3/b11-6-/t14-,15-,16+,17-,20-/m0/s1.
What are the key properties of [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate?
[(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 101306811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).