1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate

C17H30O5Si — CID 134979349

IUPAC1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)CC=C(O[Si](C)(C)C)C[C@@H]1C
InChIInChI=1S/C17H30O5Si/c1-12-11-13(22-23(6,7)8)9-10-17(12,14(18)20-5)15(19)21-16(2,3)4/h9,12H,10-11H2,1-8H3/t12-,17+/m0/s1
InChIKeyCBXBZRLVWHHPFQ-YVEFUNNKSA-N
MW342.51 g/mol
LogP3.65
Rot. Bonds4

About 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate

1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate (PubChem CID 134979349) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate
PubChem CID134979349
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)CC=C(O[Si](C)(C)C)C[C@@H]1C
InChIInChI=1S/C17H30O5Si/c1-12-11-13(22-23(6,7)8)9-10-17(12,14(18)20-5)15(19)21-16(2,3)4/h9,12H,10-11H2,1-8H3/t12-,17+/m0/s1
InChIKeyCBXBZRLVWHHPFQ-YVEFUNNKSA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate (CID 134979349) is 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate is COC(=O)[C@@]1(C(=O)OC(C)(C)C)CC=C(O[Si](C)(C)C)C[C@@H]1C.
What is the InChIKey of 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is CBXBZRLVWHHPFQ-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-12-11-13(22-23(6,7)8)9-10-17(12,14(18)20-5)15(19)21-16(2,3)4/h9,12H,10-11H2,1-8H3/t12-,17+/m0/s1.
What are the key properties of 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate?
1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 342.51 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 134979349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).