(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C24H48O4Si2 — CID 11363081

IUPAC(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1OC(=O)CCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O4Si2/c1-12-16-19-22(28-30(10,11)24(5,6)7)20(27-29(8,9)23(2,3)4)17-14-13-15-18-21(25)26-19/h14,17,19-20,22H,12-13,15-16,18H2,1-11H3/b17-14+/t19-,20+,22-/m1/s1
InChIKeyPQXUCJJKXGJPIR-TWXPYHKPSA-N
MW456.82 g/mol
LogP7.22
Rot. Bonds6

About (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 11363081) has the molecular formula C24H48O4Si2 and a molecular weight of 456.82 g/mol. Its IUPAC name is (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID11363081
Molecular FormulaC24H48O4Si2
Molecular Weight456.82 g/mol
Exact Mass456.31
IUPAC Name(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1OC(=O)CCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O4Si2/c1-12-16-19-22(28-30(10,11)24(5,6)7)20(27-29(8,9)23(2,3)4)17-14-13-15-18-21(25)26-19/h14,17,19-20,22H,12-13,15-16,18H2,1-11H3/b17-14+/t19-,20+,22-/m1/s1
InChIKeyPQXUCJJKXGJPIR-TWXPYHKPSA-N
XLogP7.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.82
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 11363081) is (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCC[C@H]1OC(=O)CCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is PQXUCJJKXGJPIR-TWXPYHKPSA-N. The full InChI is InChI=1S/C24H48O4Si2/c1-12-16-19-22(28-30(10,11)24(5,6)7)20(27-29(8,9)23(2,3)4)17-14-13-15-18-21(25)26-19/h14,17,19-20,22H,12-13,15-16,18H2,1-11H3/b17-14+/t19-,20+,22-/m1/s1.
What are the key properties of (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 456.82 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 11363081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).