1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate

C19H32O7Si — CID 134979466

IUPAC1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate
SMILESCCOC(=O)[C@H]1CC(O[Si](C)(C)C)=CC[C@@]1(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32O7Si/c1-9-24-15(20)14-12-13(26-27(6,7)8)10-11-19(14,16(21)23-5)17(22)25-18(2,3)4/h10,14H,9,11-12H2,1-8H3/t14-,19-/m1/s1
InChIKeyDTEHZNSGZKFMNO-AUUYWEPGSA-N
MW400.54 g/mol
LogP3.20
Rot. Bonds6

About 1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate

1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate (PubChem CID 134979466) has the molecular formula C19H32O7Si and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate
PubChem CID134979466
Molecular FormulaC19H32O7Si
Molecular Weight400.54 g/mol
Exact Mass400.19
IUPAC Name1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate
SMILESCCOC(=O)[C@H]1CC(O[Si](C)(C)C)=CC[C@@]1(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32O7Si/c1-9-24-15(20)14-12-13(26-27(6,7)8)10-11-19(14,16(21)23-5)17(22)25-18(2,3)4/h10,14H,9,11-12H2,1-8H3/t14-,19-/m1/s1
InChIKeyDTEHZNSGZKFMNO-AUUYWEPGSA-N
XLogP3.20
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate?
The IUPAC name of 1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate (CID 134979466) is 1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate?
The canonical SMILES for 1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate is CCOC(=O)[C@H]1CC(O[Si](C)(C)C)=CC[C@@]1(C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate?
The InChIKey is DTEHZNSGZKFMNO-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H32O7Si/c1-9-24-15(20)14-12-13(26-27(6,7)8)10-11-19(14,16(21)23-5)17(22)25-18(2,3)4/h10,14H,9,11-12H2,1-8H3/t14-,19-/m1/s1.
What are the key properties of 1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate?
1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate has a molecular weight of 400.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 2-O-ethyl 1-O-methyl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate is sourced from PubChem (CID 134979466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).