diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate

C27H46O5Si — CID 12966278

IUPACdiethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C[C@H]2C(O[Si](C(C)C)(C(C)C)C(C)C)=CC(C)(C)C[C@H]21
InChIInChI=1S/C27H46O5Si/c1-11-30-24(28)27(25(29)31-12-2)15-13-14-21-22(27)16-26(9,10)17-23(21)32-33(18(3)4,19(5)6)20(7)8/h13-14,17-22H,11-12,15-16H2,1-10H3/t21-,22-/m1/s1
InChIKeyGDCVSNVQHWHFLX-FGZHOGPDSA-N
MW478.75 g/mol
LogP6.80
Rot. Bonds9

About diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate

diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate (PubChem CID 12966278) has the molecular formula C27H46O5Si and a molecular weight of 478.75 g/mol. Its IUPAC name is diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate
PubChem CID12966278
Molecular FormulaC27H46O5Si
Molecular Weight478.75 g/mol
Exact Mass478.31
IUPAC Namediethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C[C@H]2C(O[Si](C(C)C)(C(C)C)C(C)C)=CC(C)(C)C[C@H]21
InChIInChI=1S/C27H46O5Si/c1-11-30-24(28)27(25(29)31-12-2)15-13-14-21-22(27)16-26(9,10)17-23(21)32-33(18(3)4,19(5)6)20(7)8/h13-14,17-22H,11-12,15-16H2,1-10H3/t21-,22-/m1/s1
InChIKeyGDCVSNVQHWHFLX-FGZHOGPDSA-N
XLogP6.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate?
The IUPAC name of diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate (CID 12966278) is diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate?
The canonical SMILES for diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C[C@H]2C(O[Si](C(C)C)(C(C)C)C(C)C)=CC(C)(C)C[C@H]21.
What is the InChIKey of diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate?
The InChIKey is GDCVSNVQHWHFLX-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H46O5Si/c1-11-30-24(28)27(25(29)31-12-2)15-13-14-21-22(27)16-26(9,10)17-23(21)32-33(18(3)4,19(5)6)20(7)8/h13-14,17-22H,11-12,15-16H2,1-10H3/t21-,22-/m1/s1.
What are the key properties of diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate?
diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate has a molecular weight of 478.75 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aR,8aR)-7,7-dimethyl-5-tri(propan-2-yl)silyloxy-2,4a,8,8a-tetrahydronaphthalene-1,1-dicarboxylate is sourced from PubChem (CID 12966278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).