[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate

C24H43F3O5SSi — CID 58991074

IUPAC[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@@H](CC[C@@H]1OC(CCCC)CC1=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43F3O5SSi/c1-10-11-12-20-16-18(3)22(30-20)14-13-21(32-34(8,9)23(5,6)7)15-17(2)19(4)31-33(28,29)24(25,26)27/h17,20-22H,3-4,10-16H2,1-2,5-9H3/t17-,20?,21-,22+/m1/s1
InChIKeyWNUKZZVRSJHJFV-AMZGXZFVSA-N
MW528.75 g/mol
LogP7.47
Rot. Bonds13

About [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate

[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 58991074) has the molecular formula C24H43F3O5SSi and a molecular weight of 528.75 g/mol. Its IUPAC name is [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
PubChem CID58991074
Molecular FormulaC24H43F3O5SSi
Molecular Weight528.75 g/mol
Exact Mass528.26
IUPAC Name[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@@H](CC[C@@H]1OC(CCCC)CC1=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43F3O5SSi/c1-10-11-12-20-16-18(3)22(30-20)14-13-21(32-34(8,9)23(5,6)7)15-17(2)19(4)31-33(28,29)24(25,26)27/h17,20-22H,3-4,10-16H2,1-2,5-9H3/t17-,20?,21-,22+/m1/s1
InChIKeyWNUKZZVRSJHJFV-AMZGXZFVSA-N
XLogP7.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.75
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate (CID 58991074) is [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@@H](CC[C@@H]1OC(CCCC)CC1=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is WNUKZZVRSJHJFV-AMZGXZFVSA-N. The full InChI is InChI=1S/C24H43F3O5SSi/c1-10-11-12-20-16-18(3)22(30-20)14-13-21(32-34(8,9)23(5,6)7)15-17(2)19(4)31-33(28,29)24(25,26)27/h17,20-22H,3-4,10-16H2,1-2,5-9H3/t17-,20?,21-,22+/m1/s1.
What are the key properties of [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 528.75 g/mol, XLogP of 7.47, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58991074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).