[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate

C20H32O3Si — CID 135003428

IUPAC[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC[C@]2(CO[Si](C)(C)C(C)(C)C)C=CC=C[C@H]12
InChIInChI=1S/C20H32O3Si/c1-16(21)22-14-17-10-9-13-20(12-8-7-11-18(17)20)15-23-24(5,6)19(2,3)4/h7-8,10-12,18H,9,13-15H2,1-6H3/t18-,20+/m1/s1
InChIKeyJIJAIWDQTWCNND-QUCCMNQESA-N
MW348.56 g/mol
LogP5.02
Rot. Bonds5

About [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate

[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate (PubChem CID 135003428) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate
PubChem CID135003428
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Name[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC[C@]2(CO[Si](C)(C)C(C)(C)C)C=CC=C[C@H]12
InChIInChI=1S/C20H32O3Si/c1-16(21)22-14-17-10-9-13-20(12-8-7-11-18(17)20)15-23-24(5,6)19(2,3)4/h7-8,10-12,18H,9,13-15H2,1-6H3/t18-,20+/m1/s1
InChIKeyJIJAIWDQTWCNND-QUCCMNQESA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 55.02
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 [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-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

[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl acetate
CID 71817034
methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate
CID 134833859
[(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate
CID 14851387
[(1E,3E)-1-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate
CID 14851388
1-[1-[[Tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl acetate
CID 53668730
1-[(1S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl acetate
CID 54132742
[(1E,3E)-1-[(1S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate
CID 88454171
[(1E,3E)-1-[(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate
CID 139798079
[5-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate
CID 10497384
[(5S)-5-methyl-6-methylidene-2-(trimethylsilylmethyl)cyclohexen-1-yl]methyl 2,2-dimethylpropanoate
CID 101336632

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate (CID 135003428) is [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate is CC(=O)OCC1=CCC[C@]2(CO[Si](C)(C)C(C)(C)C)C=CC=C[C@H]12.
What is the InChIKey of [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate?
The InChIKey is JIJAIWDQTWCNND-QUCCMNQESA-N. The full InChI is InChI=1S/C20H32O3Si/c1-16(21)22-14-17-10-9-13-20(12-8-7-11-18(17)20)15-23-24(5,6)19(2,3)4/h7-8,10-12,18H,9,13-15H2,1-6H3/t18-,20+/m1/s1.
What are the key properties of [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate?
[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate has a molecular weight of 348.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 135003428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).