1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate

C16H28O5Si — CID 134979923

IUPAC1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)C)CC(O[Si](C)(C)C)=CC[C@@H]1C
InChIInChI=1S/C16H28O5Si/c1-11(2)20-15(18)16(14(17)19-4)10-13(9-8-12(16)3)21-22(5,6)7/h9,11-12H,8,10H2,1-7H3/t12-,16+/m0/s1
InChIKeyXOAPZFQKYAKFRA-BLLLJJGKSA-N
MW328.48 g/mol
LogP3.26
Rot. Bonds5

About 1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate

1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate (PubChem CID 134979923) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate
PubChem CID134979923
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)C)CC(O[Si](C)(C)C)=CC[C@@H]1C
InChIInChI=1S/C16H28O5Si/c1-11(2)20-15(18)16(14(17)19-4)10-13(9-8-12(16)3)21-22(5,6)7/h9,11-12H,8,10H2,1-7H3/t12-,16+/m0/s1
InChIKeyXOAPZFQKYAKFRA-BLLLJJGKSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.26
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-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of 1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate (CID 134979923) is 1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for 1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for 1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate is COC(=O)[C@@]1(C(=O)OC(C)C)CC(O[Si](C)(C)C)=CC[C@@H]1C.
What is the InChIKey of 1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is XOAPZFQKYAKFRA-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-11(2)20-15(18)16(14(17)19-4)10-13(9-8-12(16)3)21-22(5,6)7/h9,11-12H,8,10H2,1-7H3/t12-,16+/m0/s1.
What are the key properties of 1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate?
1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 328.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 1-O'-propan-2-yl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 134979923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).