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

C23H38O5Si — CID 102400203

IUPACdimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C23H38O5Si/c1-21(2,3)29(9,10)28-17-13-14-22(4,5)16-12-11-15(19(24)26-7)18(20(25)27-8)23(16,17)6/h11-12,17-18H,13-14H2,1-10H3/t17-,18-,23-/m1/s1
InChIKeyZBXMREXPUXFKBE-PMAPCBKXSA-N
MW422.64 g/mol
LogP5.03
Rot. Bonds4

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

dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate (PubChem CID 102400203) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
PubChem CID102400203
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Namedimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C23H38O5Si/c1-21(2,3)29(9,10)28-17-13-14-22(4,5)16-12-11-15(19(24)26-7)18(20(25)27-8)23(16,17)6/h11-12,17-18H,13-14H2,1-10H3/t17-,18-,23-/m1/s1
InChIKeyZBXMREXPUXFKBE-PMAPCBKXSA-N
XLogP5.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate (CID 102400203) is dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate is COC(=O)C1=CC=C2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
The InChIKey is ZBXMREXPUXFKBE-PMAPCBKXSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-21(2,3)29(9,10)28-17-13-14-22(4,5)16-12-11-15(19(24)26-7)18(20(25)27-8)23(16,17)6/h11-12,17-18H,13-14H2,1-10H3/t17-,18-,23-/m1/s1.
What are the key properties of dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate has a molecular weight of 422.64 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 102400203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).