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

C29H54O4Si2 — CID 589491

IUPAC[7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CC(O[Si](CC)(CC)CC)C(OC(C)=O)C(C)=C2C1
InChIInChI=1S/C29H54O4Si2/c1-13-35(14-2,15-3)33-26-19-29(10)17-16-24(18-25(29)22(5)27(26)32-23(6)30)21(4)20-31-34(11,12)28(7,8)9/h24,26-27H,4,13-20H2,1-3,5-12H3
InChIKeyAJQFATGLRDWQOA-UHFFFAOYSA-N
MW522.92 g/mol
LogP8.41
Rot. Bonds10

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

[7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate (PubChem CID 589491) has the molecular formula C29H54O4Si2 and a molecular weight of 522.92 g/mol. Its IUPAC name is [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
PubChem CID589491
Molecular FormulaC29H54O4Si2
Molecular Weight522.92 g/mol
Exact Mass522.36
IUPAC Name[7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CC(O[Si](CC)(CC)CC)C(OC(C)=O)C(C)=C2C1
InChIInChI=1S/C29H54O4Si2/c1-13-35(14-2,15-3)33-26-19-29(10)17-16-24(18-25(29)22(5)27(26)32-23(6)30)21(4)20-31-34(11,12)28(7,8)9/h24,26-27H,4,13-20H2,1-3,5-12H3
InChIKeyAJQFATGLRDWQOA-UHFFFAOYSA-N
XLogP8.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
The IUPAC name of [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate (CID 589491) is [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate.
What is the SMILES notation for [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
The canonical SMILES for [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate is C=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CC(O[Si](CC)(CC)CC)C(OC(C)=O)C(C)=C2C1.
What is the InChIKey of [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
The InChIKey is AJQFATGLRDWQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4Si2/c1-13-35(14-2,15-3)33-26-19-29(10)17-16-24(18-25(29)22(5)27(26)32-23(6)30)21(4)20-31-34(11,12)28(7,8)9/h24,26-27H,4,13-20H2,1-3,5-12H3.
What are the key properties of [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
[7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate has a molecular weight of 522.92 g/mol, XLogP of 8.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate is sourced from PubChem (CID 589491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).