(1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione

C20H26O3 — CID 162878925

IUPAC(1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione
SMILESC=C/C(C)=C/[C@H]1OC(=O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]21
InChIInChI=1S/C20H26O3/c1-6-12(2)10-15-16-13(18(22)23-15)11-14(21)17-19(3,4)8-7-9-20(16,17)5/h6,10-11,15-17H,1,7-9H2,2-5H3/b12-10+/t15-,16+,17-,20+/m1/s1
InChIKeyAAJDXWUEZJHCJH-AMZFBUOESA-N
MW314.43 g/mol
LogP4.00
Rot. Bonds2

About (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione

(1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione (PubChem CID 162878925) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione.

Molecular Properties

Compound Name(1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione
PubChem CID162878925
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione
SMILESC=C/C(C)=C/[C@H]1OC(=O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]21
InChIInChI=1S/C20H26O3/c1-6-12(2)10-15-16-13(18(22)23-15)11-14(21)17-19(3,4)8-7-9-20(16,17)5/h6,10-11,15-17H,1,7-9H2,2-5H3/b12-10+/t15-,16+,17-,20+/m1/s1
InChIKeyAAJDXWUEZJHCJH-AMZFBUOESA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione?
The IUPAC name of (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione (CID 162878925) is (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione.
What is the SMILES notation for (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione?
The canonical SMILES for (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione is C=C/C(C)=C/[C@H]1OC(=O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]21.
What is the InChIKey of (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione?
The InChIKey is AAJDXWUEZJHCJH-AMZFBUOESA-N. The full InChI is InChI=1S/C20H26O3/c1-6-12(2)10-15-16-13(18(22)23-15)11-14(21)17-19(3,4)8-7-9-20(16,17)5/h6,10-11,15-17H,1,7-9H2,2-5H3/b12-10+/t15-,16+,17-,20+/m1/s1.
What are the key properties of (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione?
(1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione has a molecular weight of 314.43 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aR,9aS,9bS)-6,6,9a-trimethyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-3,5-dione is sourced from PubChem (CID 162878925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).