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

C18H30O7Si — CID 134979345

IUPAC2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (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
InChIInChI=1S/C18H30O7Si/c1-8-23-15(19)14-11-13(25-26(5,6)7)9-10-18(14,16(20)22-4)17(21)24-12(2)3/h9,12,14H,8,10-11H2,1-7H3/t14-,18-/m1/s1
InChIKeyZYWCYNFTSLEWQU-RDTXWAMCSA-N
MW386.52 g/mol
LogP2.81
Rot. Bonds7

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

2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate (PubChem CID 134979345) has the molecular formula C18H30O7Si and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate
PubChem CID134979345
Molecular FormulaC18H30O7Si
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (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
InChIInChI=1S/C18H30O7Si/c1-8-23-15(19)14-11-13(25-26(5,6)7)9-10-18(14,16(20)22-4)17(21)24-12(2)3/h9,12,14H,8,10-11H2,1-7H3/t14-,18-/m1/s1
InChIKeyZYWCYNFTSLEWQU-RDTXWAMCSA-N
XLogP2.81
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.81
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 2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate (CID 134979345) is 2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (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.
What is the InChIKey of 2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate?
The InChIKey is ZYWCYNFTSLEWQU-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H30O7Si/c1-8-23-15(19)14-11-13(25-26(5,6)7)9-10-18(14,16(20)22-4)17(21)24-12(2)3/h9,12,14H,8,10-11H2,1-7H3/t14-,18-/m1/s1.
What are the key properties of 2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate?
2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate has a molecular weight of 386.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate is sourced from PubChem (CID 134979345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).