[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate

C22H32O6 — CID 23628189

IUPAC[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@]3(O)OC(=O)C=C3[C@@]2(C)O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H32O6/c1-12(23)27-15-9-13-14(20(4)8-6-7-19(2,3)18(15)20)11-22(26)16(21(13,5)25)10-17(24)28-22/h10,13-15,18,25-26H,6-9,11H2,1-5H3/t13-,14+,15-,18+,20-,21+,22+/m1/s1
InChIKeyWIHSWORKGXEYFX-UAQSOIMFSA-N
MW392.49 g/mol
LogP2.71
Rot. Bonds1

About [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate

[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate (PubChem CID 23628189) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
PubChem CID23628189
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@]3(O)OC(=O)C=C3[C@@]2(C)O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H32O6/c1-12(23)27-15-9-13-14(20(4)8-6-7-19(2,3)18(15)20)11-22(26)16(21(13,5)25)10-17(24)28-22/h10,13-15,18,25-26H,6-9,11H2,1-5H3/t13-,14+,15-,18+,20-,21+,22+/m1/s1
InChIKeyWIHSWORKGXEYFX-UAQSOIMFSA-N
XLogP2.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 162869195
[(1S,4aR,5S,6R,6aS,7S,10aR,11aS,11bS)-5-acetyloxy-4a,6,7,10a-tetrahydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 71514753
[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 102497675
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
[4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868301
[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868303
[(1S,3S,4R,9R,10S,13S)-5,5,9-trimethyl-14-methylidene-11,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10247836
[(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate
CID 162870215
(6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl) acetate
CID 56674204
methyl 5,6-diacetyloxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162847442
methyl (4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162961826

Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate?
The IUPAC name of [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate (CID 23628189) is [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate.
What is the SMILES notation for [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate?
The canonical SMILES for [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@]3(O)OC(=O)C=C3[C@@]2(C)O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate?
The InChIKey is WIHSWORKGXEYFX-UAQSOIMFSA-N. The full InChI is InChI=1S/C22H32O6/c1-12(23)27-15-9-13-14(20(4)8-6-7-19(2,3)18(15)20)11-22(26)16(21(13,5)25)10-17(24)28-22/h10,13-15,18,25-26H,6-9,11H2,1-5H3/t13-,14+,15-,18+,20-,21+,22+/m1/s1.
What are the key properties of [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate?
[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate has a molecular weight of 392.49 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate is sourced from PubChem (CID 23628189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).