2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate

C18H30O7Si — CID 11211375

IUPAC2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C(=O)OCC#C[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O7Si/c1-8-23-15(20)13(16(21)24-9-2)14(19)17(22)25-11-10-12-26(6,7)18(3,4)5/h13-14,19H,8-9,11H2,1-7H3
InChIKeyRWYBUTCFSPTWSB-UHFFFAOYSA-N
MW386.52 g/mol
LogP1.68
Rot. Bonds7

About 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate

2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate (PubChem CID 11211375) has the molecular formula C18H30O7Si and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate
PubChem CID11211375
Molecular FormulaC18H30O7Si
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C(=O)OCC#C[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O7Si/c1-8-23-15(20)13(16(21)24-9-2)14(19)17(22)25-11-10-12-26(6,7)18(3,4)5/h13-14,19H,8-9,11H2,1-7H3
InChIKeyRWYBUTCFSPTWSB-UHFFFAOYSA-N
XLogP1.68
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.68
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate?
The IUPAC name of 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate (CID 11211375) is 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate.
What is the SMILES notation for 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate?
The canonical SMILES for 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate is CCOC(=O)C(C(=O)OCC)C(O)C(=O)OCC#C[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate?
The InChIKey is RWYBUTCFSPTWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O7Si/c1-8-23-15(20)13(16(21)24-9-2)14(19)17(22)25-11-10-12-26(6,7)18(3,4)5/h13-14,19H,8-9,11H2,1-7H3.
What are the key properties of 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate?
2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate has a molecular weight of 386.52 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[3-[tert-butyl(dimethyl)silyl]prop-2-ynyl] 1-O,1-O-diethyl 2-hydroxyethane-1,1,2-tricarboxylate is sourced from PubChem (CID 11211375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).