[(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate

C22H28O5 — CID 162670659

IUPAC[(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C2C(=O)C3=C(C)C(=O)O[C@@H]3C[C@H]2[C@]2(C)CCCC(C)(C)[C@@H]12
InChIInChI=1S/C22H28O5/c1-11-17-15(27-20(11)25)10-14-13(18(17)24)9-16(26-12(2)23)19-21(3,4)7-6-8-22(14,19)5/h9,14-16,19H,6-8,10H2,1-5H3/t14-,15-,16+,19-,22+/m1/s1
InChIKeyLNCQYZIVXXGWLI-PZJWQNMWSA-N
MW372.46 g/mol
LogP3.52
Rot. Bonds1

About [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate

[(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate (PubChem CID 162670659) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate
PubChem CID162670659
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C2C(=O)C3=C(C)C(=O)O[C@@H]3C[C@H]2[C@]2(C)CCCC(C)(C)[C@@H]12
InChIInChI=1S/C22H28O5/c1-11-17-15(27-20(11)25)10-14-13(18(17)24)9-16(26-12(2)23)19-21(3,4)7-6-8-22(14,19)5/h9,14-16,19H,6-8,10H2,1-5H3/t14-,15-,16+,19-,22+/m1/s1
InChIKeyLNCQYZIVXXGWLI-PZJWQNMWSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate?
The IUPAC name of [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate (CID 162670659) is [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate.
What is the SMILES notation for [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate?
The canonical SMILES for [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate is CC(=O)O[C@H]1C=C2C(=O)C3=C(C)C(=O)O[C@@H]3C[C@H]2[C@]2(C)CCCC(C)(C)[C@@H]12.
What is the InChIKey of [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate?
The InChIKey is LNCQYZIVXXGWLI-PZJWQNMWSA-N. The full InChI is InChI=1S/C22H28O5/c1-11-17-15(27-20(11)25)10-14-13(18(17)24)9-16(26-12(2)23)19-21(3,4)7-6-8-22(14,19)5/h9,14-16,19H,6-8,10H2,1-5H3/t14-,15-,16+,19-,22+/m1/s1.
What are the key properties of [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate?
[(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate has a molecular weight of 372.46 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate is sourced from PubChem (CID 162670659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).