[(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate

C19H28O5 — CID 162946086

IUPAC[(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate
SMILESCC(=O)O[C@@H]1OCC2=CC[C@H]3C(C)(C)CC[C@@H](OC(C)=O)[C@]3(C)[C@H]21
InChIInChI=1S/C19H28O5/c1-11(20)23-15-8-9-18(3,4)14-7-6-13-10-22-17(24-12(2)21)16(13)19(14,15)5/h6,14-17H,7-10H2,1-5H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeyRYSCENLRCNILSK-WAXPSYRMSA-N
MW336.43 g/mol
LogP3.23
Rot. Bonds2

About [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate

[(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate (PubChem CID 162946086) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate.

Molecular Properties

Compound Name[(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate
PubChem CID162946086
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate
SMILESCC(=O)O[C@@H]1OCC2=CC[C@H]3C(C)(C)CC[C@@H](OC(C)=O)[C@]3(C)[C@H]21
InChIInChI=1S/C19H28O5/c1-11(20)23-15-8-9-18(3,4)14-7-6-13-10-22-17(24-12(2)21)16(13)19(14,15)5/h6,14-17H,7-10H2,1-5H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeyRYSCENLRCNILSK-WAXPSYRMSA-N
XLogP3.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate with MolForge

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Related Compounds

[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
CID 11994181
(13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 163113265
[(1R,4aS,8R,8aS)-7,8-diformyl-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] acetate
CID 156589006
[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate
CID 162882803
[(5bR,11aR,13S,13aS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-9-oxo-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 23426323
[(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
[(1S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 3012497
(1S,2S,6S,12R,14R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-diol
CID 162849930
[(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
(5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 72758023
[(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate
CID 100891947
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610

Frequently Asked Questions

What is the IUPAC name of [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate?
The IUPAC name of [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate (CID 162946086) is [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate.
What is the SMILES notation for [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate?
The canonical SMILES for [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate is CC(=O)O[C@@H]1OCC2=CC[C@H]3C(C)(C)CC[C@@H](OC(C)=O)[C@]3(C)[C@H]21.
What is the InChIKey of [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate?
The InChIKey is RYSCENLRCNILSK-WAXPSYRMSA-N. The full InChI is InChI=1S/C19H28O5/c1-11(20)23-15-8-9-18(3,4)14-7-6-13-10-22-17(24-12(2)21)16(13)19(14,15)5/h6,14-17H,7-10H2,1-5H3/t14-,15+,16+,17-,19+/m0/s1.
What are the key properties of [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate?
[(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate has a molecular weight of 336.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate is sourced from PubChem (CID 162946086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).