(1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

C18H26O2Si — CID 10828236

IUPAC(1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H](C#C[Si](C)(C)C)[C@@H]12
InChIInChI=1S/C18H26O2Si/c1-12-17-15(9-10-21(2,3)4)14-8-6-5-7-13(14)11-16(17)18(19)20-12/h11-12,14-17H,5-8H2,1-4H3/t12-,14-,15+,16-,17+/m0/s1
InChIKeyAKLGUYSXPSQPFY-BTYMGIQYSA-N
MW302.49 g/mol
LogP3.79
Rot. Bonds

About (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

(1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 10828236) has the molecular formula C18H26O2Si and a molecular weight of 302.49 g/mol. Its IUPAC name is (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID10828236
Molecular FormulaC18H26O2Si
Molecular Weight302.49 g/mol
Exact Mass302.17
IUPAC Name(1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H](C#C[Si](C)(C)C)[C@@H]12
InChIInChI=1S/C18H26O2Si/c1-12-17-15(9-10-21(2,3)4)14-8-6-5-7-13(14)11-16(17)18(19)20-12/h11-12,14-17H,5-8H2,1-4H3/t12-,14-,15+,16-,17+/m0/s1
InChIKeyAKLGUYSXPSQPFY-BTYMGIQYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
CID 66696473
(1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 143261588
(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde
CID 89201076
(1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
CID 160808268
benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate
CID 23630806
(1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
CID 70917174
2-(2-trimethylsilylethynyl)cyclopentan-1-one
CID 172552152
(1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
CID 70882136
6-methylbicyclo[3.2.0]hept-1(7)-ene
CID 143301654
(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one
CID 86758089
2-(2-trimethylsilylethynyl)cyclobutan-1-one
CID 101016219
(3R)-3,14-dimethyl-oxacyclotetradecane-2,4-dione
CID 177462972

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (CID 10828236) is (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H](C#C[Si](C)(C)C)[C@@H]12.
What is the InChIKey of (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is AKLGUYSXPSQPFY-BTYMGIQYSA-N. The full InChI is InChI=1S/C18H26O2Si/c1-12-17-15(9-10-21(2,3)4)14-8-6-5-7-13(14)11-16(17)18(19)20-12/h11-12,14-17H,5-8H2,1-4H3/t12-,14-,15+,16-,17+/m0/s1.
What are the key properties of (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
(1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 302.49 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 10828236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).