(2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol

C24H49IO4Si2 — CID 134954933

IUPAC(2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol
SMILESC[C@H]1CC([C@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1C/C=C\I
InChIInChI=1S/C24H49IO4Si2/c1-18-15-21(28-20(18)13-12-14-25)22(29-31(10,11)24(5,6)7)16-19(26)17-27-30(8,9)23(2,3)4/h12,14,18-22,26H,13,15-17H2,1-11H3/b14-12-/t18-,19-,20?,21?,22-/m0/s1
InChIKeyZNJJMYKLWROPNY-SWHLOTMWSA-N
MW584.73 g/mol
LogP7.28
Rot. Bonds10

About (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol

(2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol (PubChem CID 134954933) has the molecular formula C24H49IO4Si2 and a molecular weight of 584.73 g/mol. Its IUPAC name is (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol
PubChem CID134954933
Molecular FormulaC24H49IO4Si2
Molecular Weight584.73 g/mol
Exact Mass584.22
IUPAC Name(2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol
SMILESC[C@H]1CC([C@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1C/C=C\I
InChIInChI=1S/C24H49IO4Si2/c1-18-15-21(28-20(18)13-12-14-25)22(29-31(10,11)24(5,6)7)16-19(26)17-27-30(8,9)23(2,3)4/h12,14,18-22,26H,13,15-17H2,1-11H3/b14-12-/t18-,19-,20?,21?,22-/m0/s1
InChIKeyZNJJMYKLWROPNY-SWHLOTMWSA-N
XLogP7.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol?
The IUPAC name of (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol (CID 134954933) is (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol.
What is the SMILES notation for (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol?
The canonical SMILES for (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol is C[C@H]1CC([C@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1C/C=C\I.
What is the InChIKey of (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol?
The InChIKey is ZNJJMYKLWROPNY-SWHLOTMWSA-N. The full InChI is InChI=1S/C24H49IO4Si2/c1-18-15-21(28-20(18)13-12-14-25)22(29-31(10,11)24(5,6)7)16-19(26)17-27-30(8,9)23(2,3)4/h12,14,18-22,26H,13,15-17H2,1-11H3/b14-12-/t18-,19-,20?,21?,22-/m0/s1.
What are the key properties of (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol?
(2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol has a molecular weight of 584.73 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-5-[(Z)-3-iodoprop-2-enyl]-4-methyloxolan-2-yl]butan-2-ol is sourced from PubChem (CID 134954933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).