[(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate

C22H30O4 — CID 11417034

IUPAC[(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC2C(C)(C)CCC[C@]2(C)C2=CCC3=C(COC3=O)[C@@]21C
InChIInChI=1S/C22H30O4/c1-13(23)26-18-11-17-20(2,3)9-6-10-21(17,4)16-8-7-14-15(22(16,18)5)12-25-19(14)24/h8,17-18H,6-7,9-12H2,1-5H3/t17?,18-,21-,22+/m1/s1
InChIKeyKACIKNVAMUIPCL-ZGCPOUCCSA-N
MW358.48 g/mol
LogP4.34
Rot. Bonds1

About [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate

[(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate (PubChem CID 11417034) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID11417034
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC2C(C)(C)CCC[C@]2(C)C2=CCC3=C(COC3=O)[C@@]21C
InChIInChI=1S/C22H30O4/c1-13(23)26-18-11-17-20(2,3)9-6-10-21(17,4)16-8-7-14-15(22(16,18)5)12-25-19(14)24/h8,17-18H,6-7,9-12H2,1-5H3/t17?,18-,21-,22+/m1/s1
InChIKeyKACIKNVAMUIPCL-ZGCPOUCCSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate with MolForge

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Related Compounds

(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate
CID 11278945
4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 22967439
[(1R,4R,5aS,9aS)-1-acetyloxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-yl] acetate
CID 11783070
[(5bR,11aS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162939121
[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
CID 162898107
[(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate
CID 101262792
(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
CID 139591300
[(1S,5aR,5bS,7aR,11aS,11bR,13S,13aR,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162983284
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate
CID 134839619
[(1R,4bR,10aS,12aR)-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 59226785

Frequently Asked Questions

What is the IUPAC name of [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
The IUPAC name of [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate (CID 11417034) is [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate.
What is the SMILES notation for [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
The canonical SMILES for [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate is CC(=O)O[C@@H]1CC2C(C)(C)CCC[C@]2(C)C2=CCC3=C(COC3=O)[C@@]21C.
What is the InChIKey of [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
The InChIKey is KACIKNVAMUIPCL-ZGCPOUCCSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(23)26-18-11-17-20(2,3)9-6-10-21(17,4)16-8-7-14-15(22(16,18)5)12-25-19(14)24/h8,17-18H,6-7,9-12H2,1-5H3/t17?,18-,21-,22+/m1/s1.
What are the key properties of [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
[(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate is sourced from PubChem (CID 11417034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).