[3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate

C23H40O3Si — CID 554426

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C(C)C1CCC2(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(C)=C2C1
InChIInChI=1S/C23H40O3Si/c1-15(2)18-11-12-23(8)14-20(26-27(9,10)22(5,6)7)21(25-17(4)24)16(3)19(23)13-18/h18,20-21H,1,11-14H2,2-10H3
InChIKeyPEDFQIOVNNOUBJ-UHFFFAOYSA-N
MW392.66 g/mol
LogP6.41
Rot. Bonds4

About [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate

[3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate (PubChem CID 554426) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
PubChem CID554426
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C(C)C1CCC2(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(C)=C2C1
InChIInChI=1S/C23H40O3Si/c1-15(2)18-11-12-23(8)14-20(26-27(9,10)22(5,6)7)21(25-17(4)24)16(3)19(23)13-18/h18,20-21H,1,11-14H2,2-10H3
InChIKeyPEDFQIOVNNOUBJ-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 56.41
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 [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-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 [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate (CID 554426) is [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate is C=C(C)C1CCC2(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(C)=C2C1.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
The InChIKey is PEDFQIOVNNOUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-15(2)18-11-12-23(8)14-20(26-27(9,10)22(5,6)7)21(25-17(4)24)16(3)19(23)13-18/h18,20-21H,1,11-14H2,2-10H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
[3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate has a molecular weight of 392.66 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate is sourced from PubChem (CID 554426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).