[(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate

C22H40O3Si — CID 11485817

IUPAC[(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C=C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-16(23)25-18-13-19-21(5,6)11-10-12-22(19,7)14-17(18)15-24-26(8,9)20(2,3)4/h14,18-19H,10-13,15H2,1-9H3/t18-,19+,22-/m1/s1
InChIKeyIGMZZLJWANCKMZ-XQBPLPMBSA-N
MW380.65 g/mol
LogP6.10
Rot. Bonds4

About [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate

[(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate (PubChem CID 11485817) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate
PubChem CID11485817
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Name[(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C=C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-16(23)25-18-13-19-21(5,6)11-10-12-22(19,7)14-17(18)15-24-26(8,9)20(2,3)4/h14,18-19H,10-13,15H2,1-9H3/t18-,19+,22-/m1/s1
InChIKeyIGMZZLJWANCKMZ-XQBPLPMBSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate (CID 11485817) is [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C=C1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate?
The InChIKey is IGMZZLJWANCKMZ-XQBPLPMBSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-16(23)25-18-13-19-21(5,6)11-10-12-22(19,7)14-17(18)15-24-26(8,9)20(2,3)4/h14,18-19H,10-13,15H2,1-9H3/t18-,19+,22-/m1/s1.
What are the key properties of [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate?
[(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate has a molecular weight of 380.65 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 11485817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).