[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate

C22H36O3 — CID 10948050

IUPAC[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC4OCCC4[C@H](C)[C@@H]3CC[C@@H]12
InChIInChI=1S/C22H36O3/c1-14-16-6-7-20-21(3,13-25-15(2)23)9-5-10-22(20,4)18(16)12-19-17(14)8-11-24-19/h14,16-20H,5-13H2,1-4H3/t14-,16+,17?,18+,19?,20+,21+,22-/m1/s1
InChIKeySLVQQZFOALZESB-DVECRADCSA-N
MW348.53 g/mol
LogP4.83
Rot. Bonds2

About [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate

[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate (PubChem CID 10948050) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
PubChem CID10948050
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC4OCCC4[C@H](C)[C@@H]3CC[C@@H]12
InChIInChI=1S/C22H36O3/c1-14-16-6-7-20-21(3,13-25-15(2)23)9-5-10-22(20,4)18(16)12-19-17(14)8-11-24-19/h14,16-20H,5-13H2,1-4H3/t14-,16+,17?,18+,19?,20+,21+,22-/m1/s1
InChIKeySLVQQZFOALZESB-DVECRADCSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl 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

[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 132987717
[(1R,4aR,4bR,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 162817721
2-[8-(acetyloxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethyl acetate
CID 78200737
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
CID 10577828
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
CID 11166427
[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579
[(1R,2S,4S,5S,9R,10S,12R,13S,14R)-2-acetyloxy-5,9,13-trimethyl-5-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl]methyl acetate
CID 54671813
2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate
CID 163120308
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate?
The IUPAC name of [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate (CID 10948050) is [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate.
What is the SMILES notation for [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate?
The canonical SMILES for [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate is CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC4OCCC4[C@H](C)[C@@H]3CC[C@@H]12.
What is the InChIKey of [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate?
The InChIKey is SLVQQZFOALZESB-DVECRADCSA-N. The full InChI is InChI=1S/C22H36O3/c1-14-16-6-7-20-21(3,13-25-15(2)23)9-5-10-22(20,4)18(16)12-19-17(14)8-11-24-19/h14,16-20H,5-13H2,1-4H3/t14-,16+,17?,18+,19?,20+,21+,22-/m1/s1.
What are the key properties of [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate?
[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate has a molecular weight of 348.53 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate is sourced from PubChem (CID 10948050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).