ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate

C23H40O3Si — CID 102274906

IUPACethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=CC=C2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C
InChIInChI=1S/C23H40O3Si/c1-11-25-20(24)19-16(2)12-13-17-22(6,7)15-14-18(23(17,19)8)26-27(9,10)21(3,4)5/h12-13,18-19H,11,14-15H2,1-10H3/t18-,19+,23-/m1/s1
InChIKeyLITPVLJHYFHOKH-SELNLUPBSA-N
MW392.66 g/mol
LogP6.27
Rot. Bonds4

About ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate

ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 102274906) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID102274906
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Nameethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=CC=C2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C
InChIInChI=1S/C23H40O3Si/c1-11-25-20(24)19-16(2)12-13-17-22(6,7)15-14-18(23(17,19)8)26-27(9,10)21(3,4)5/h12-13,18-19H,11,14-15H2,1-10H3/t18-,19+,23-/m1/s1
InChIKeyLITPVLJHYFHOKH-SELNLUPBSA-N
XLogP6.27
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 ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 102274906) is ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate is CCOC(=O)[C@@H]1C(C)=CC=C2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C.
What is the InChIKey of ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is LITPVLJHYFHOKH-SELNLUPBSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-11-25-20(24)19-16(2)12-13-17-22(6,7)15-14-18(23(17,19)8)26-27(9,10)21(3,4)5/h12-13,18-19H,11,14-15H2,1-10H3/t18-,19+,23-/m1/s1.
What are the key properties of ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate?
ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 392.66 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 102274906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).