(3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one

C17H28O6Si — CID 11371720

IUPAC(3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one
SMILESC[C@H]1O[C@H]1/C=C/C(=O)[C@@]1(O)C(=O)OC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O6Si/c1-11-13(23-11)7-8-14(18)17(20)12(9-21-15(17)19)10-22-24(5,6)16(2,3)4/h7-8,11-13,20H,9-10H2,1-6H3/b8-7+/t11-,12-,13+,17-/m1/s1
InChIKeyDEDFVGFJCKODGY-YIYIZRGMSA-N
MW356.49 g/mol
LogP1.82
Rot. Bonds6

About (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one

(3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one (PubChem CID 11371720) has the molecular formula C17H28O6Si and a molecular weight of 356.49 g/mol. Its IUPAC name is (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one
PubChem CID11371720
Molecular FormulaC17H28O6Si
Molecular Weight356.49 g/mol
Exact Mass356.17
IUPAC Name(3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one
SMILESC[C@H]1O[C@H]1/C=C/C(=O)[C@@]1(O)C(=O)OC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O6Si/c1-11-13(23-11)7-8-14(18)17(20)12(9-21-15(17)19)10-22-24(5,6)16(2,3)4/h7-8,11-13,20H,9-10H2,1-6H3/b8-7+/t11-,12-,13+,17-/m1/s1
InChIKeyDEDFVGFJCKODGY-YIYIZRGMSA-N
XLogP1.82
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one?
The IUPAC name of (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one (CID 11371720) is (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one is C[C@H]1O[C@H]1/C=C/C(=O)[C@@]1(O)C(=O)OC[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one?
The InChIKey is DEDFVGFJCKODGY-YIYIZRGMSA-N. The full InChI is InChI=1S/C17H28O6Si/c1-11-13(23-11)7-8-14(18)17(20)12(9-21-15(17)19)10-22-24(5,6)16(2,3)4/h7-8,11-13,20H,9-10H2,1-6H3/b8-7+/t11-,12-,13+,17-/m1/s1.
What are the key properties of (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one?
(3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one has a molecular weight of 356.49 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one is sourced from PubChem (CID 11371720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).