(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one

C20H34O3Si — CID 10712864

IUPAC(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)C2=C[C@H]3CCCC[C@H]3[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C20H34O3Si/c1-13-18-16(19(21)23-13)11-14-9-7-8-10-15(14)17(18)12-22-24(5,6)20(2,3)4/h11,13-15,17-18H,7-10,12H2,1-6H3/t13-,14+,15+,17-,18-/m0/s1
InChIKeyZNCKMGQLMYOUDG-INSJMTBZSA-N
MW350.58 g/mol
LogP4.93
Rot. Bonds3

About (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one

(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 10712864) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID10712864
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)C2=C[C@H]3CCCC[C@H]3[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C20H34O3Si/c1-13-18-16(19(21)23-13)11-14-9-7-8-10-15(14)17(18)12-22-24(5,6)20(2,3)4/h11,13-15,17-18H,7-10,12H2,1-6H3/t13-,14+,15+,17-,18-/m0/s1
InChIKeyZNCKMGQLMYOUDG-INSJMTBZSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one (CID 10712864) is (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one is C[C@@H]1OC(=O)C2=C[C@H]3CCCC[C@H]3[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]21.
What is the InChIKey of (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is ZNCKMGQLMYOUDG-INSJMTBZSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-13-18-16(19(21)23-13)11-14-9-7-8-10-15(14)17(18)12-22-24(5,6)20(2,3)4/h11,13-15,17-18H,7-10,12H2,1-6H3/t13-,14+,15+,17-,18-/m0/s1.
What are the key properties of (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 350.58 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 10712864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).