[(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate

C20H26O4 — CID 40530726

IUPAC[(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C=C[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C20H26O4/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/h6-8,13-17H,3,9-10H2,1-2,4-5H3/b11-6+/t13-,14+,15-,16+,17-,20-/m1/s1
InChIKeyAOKVPXZYQSAPMF-CFXDCANBSA-N
MW330.42 g/mol
LogP3.58
Rot. Bonds2

About [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate

[(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate (PubChem CID 40530726) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
PubChem CID40530726
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C=C[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C20H26O4/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/h6-8,13-17H,3,9-10H2,1-2,4-5H3/b11-6+/t13-,14+,15-,16+,17-,20-/m1/s1
InChIKeyAOKVPXZYQSAPMF-CFXDCANBSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate (CID 40530726) is [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate is C=C1C=C[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12.
What is the InChIKey of [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate?
The InChIKey is AOKVPXZYQSAPMF-CFXDCANBSA-N. The full InChI is InChI=1S/C20H26O4/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/h6-8,13-17H,3,9-10H2,1-2,4-5H3/b11-6+/t13-,14+,15-,16+,17-,20-/m1/s1.
What are the key properties of [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate?
[(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 40530726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).