(3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione

C20H24O4 — CID 24860022

IUPAC(3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
SMILESCC(C)C1=CC(=O)[C@@H]2[C@@H](CC=C3[C@H]4COC(=O)[C@H]4CC[C@@]32C)C1=O
InChIInChI=1S/C20H24O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h5,8,10-12,14,17H,4,6-7,9H2,1-3H3/t11-,12+,14-,17-,20-/m0/s1
InChIKeyVLQJJDZKJLSEEK-FVZMSPTBSA-N
MW328.41 g/mol
LogP2.87
Rot. Bonds1

About (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione

(3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione (PubChem CID 24860022) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione.

Molecular Properties

Compound Name(3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
PubChem CID24860022
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
SMILESCC(C)C1=CC(=O)[C@@H]2[C@@H](CC=C3[C@H]4COC(=O)[C@H]4CC[C@@]32C)C1=O
InChIInChI=1S/C20H24O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h5,8,10-12,14,17H,4,6-7,9H2,1-3H3/t11-,12+,14-,17-,20-/m0/s1
InChIKeyVLQJJDZKJLSEEK-FVZMSPTBSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione?
The IUPAC name of (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione (CID 24860022) is (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione.
What is the SMILES notation for (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione?
The canonical SMILES for (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione is CC(C)C1=CC(=O)[C@@H]2[C@@H](CC=C3[C@H]4COC(=O)[C@H]4CC[C@@]32C)C1=O.
What is the InChIKey of (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione?
The InChIKey is VLQJJDZKJLSEEK-FVZMSPTBSA-N. The full InChI is InChI=1S/C20H24O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h5,8,10-12,14,17H,4,6-7,9H2,1-3H3/t11-,12+,14-,17-,20-/m0/s1.
What are the key properties of (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione?
(3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione has a molecular weight of 328.41 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione is sourced from PubChem (CID 24860022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).