(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one

C22H44O5Si2 — CID 154709337

IUPAC(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C22H44O5Si2/c1-16(26-28(8,9)21(2,3)4)17(23)12-13-19(18-14-15-20(24)25-18)27-29(10,11)22(5,6)7/h12-13,16-19,23H,14-15H2,1-11H3/b13-12+/t16-,17+,18+,19-/m1/s1
InChIKeyLESZSKMDZZUHEX-PLWSTXDRSA-N
MW444.76 g/mol
LogP5.41
Rot. Bonds8

About (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one

(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one (PubChem CID 154709337) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one
PubChem CID154709337
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Name(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C22H44O5Si2/c1-16(26-28(8,9)21(2,3)4)17(23)12-13-19(18-14-15-20(24)25-18)27-29(10,11)22(5,6)7/h12-13,16-19,23H,14-15H2,1-11H3/b13-12+/t16-,17+,18+,19-/m1/s1
InChIKeyLESZSKMDZZUHEX-PLWSTXDRSA-N
XLogP5.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one (CID 154709337) is (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one?
The InChIKey is LESZSKMDZZUHEX-PLWSTXDRSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-16(26-28(8,9)21(2,3)4)17(23)12-13-19(18-14-15-20(24)25-18)27-29(10,11)22(5,6)7/h12-13,16-19,23H,14-15H2,1-11H3/b13-12+/t16-,17+,18+,19-/m1/s1.
What are the key properties of (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one?
(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one has a molecular weight of 444.76 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one is sourced from PubChem (CID 154709337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).