3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

C22H35F3O7S — CID 58991071

IUPAC3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C
InChIInChI=1S/C22H35F3O7S/c1-14(16(3)32-33(28,29)22(23,24)25)12-17(26)9-10-19-15(2)13-18(31-19)8-7-11-30-20(27)21(4,5)6/h14,17-19,26H,2-3,7-13H2,1,4-6H3/t14-,17-,18+,19+/m1/s1
InChIKeyKGOJZRRPMYLWTO-OAOYMFHYSA-N
MW500.58 g/mol
LogP4.62
Rot. Bonds12

About 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 58991071) has the molecular formula C22H35F3O7S and a molecular weight of 500.58 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID58991071
Molecular FormulaC22H35F3O7S
Molecular Weight500.58 g/mol
Exact Mass500.21
IUPAC Name3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C
InChIInChI=1S/C22H35F3O7S/c1-14(16(3)32-33(28,29)22(23,24)25)12-17(26)9-10-19-15(2)13-18(31-19)8-7-11-30-20(27)21(4,5)6/h14,17-19,26H,2-3,7-13H2,1,4-6H3/t14-,17-,18+,19+/m1/s1
InChIKeyKGOJZRRPMYLWTO-OAOYMFHYSA-N
XLogP4.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

[(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58990982
3-((2S,5S)-5-((3R,5R)-5-Methyl-3-((methylsulfonyl)oxy)-6-(((trifluoromethyl)sulfonyl)oxy)hept-6-en-1-yl)-4-methylenetetrahydrofuran-2-yl)propyl pivalate
CID 58991067
(5R)-5-Hydroxy-7-((5S)-5-(3-hydroxypropyl)-3-methylenetetrahydrofuran-2-yl)-3-methylhept-1-en-2-yl trifluoromethanesulfonate
CID 58077683
[(3R,5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58077749
[(5R)-5-hydroxy-7-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58990978
[(3R,5R)-5-hydroxy-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58991003
3-[(5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 58991010
[(3R)-5-hydroxy-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58991035
3-[(5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 58991048
[5-Hydroxy-7-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 76660698
[5-hydroxy-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 88566891
[5-Hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate
CID 88927803

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 58991071) is 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C.
What is the InChIKey of 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is KGOJZRRPMYLWTO-OAOYMFHYSA-N. The full InChI is InChI=1S/C22H35F3O7S/c1-14(16(3)32-33(28,29)22(23,24)25)12-17(26)9-10-19-15(2)13-18(31-19)8-7-11-30-20(27)21(4,5)6/h14,17-19,26H,2-3,7-13H2,1,4-6H3/t14-,17-,18+,19+/m1/s1.
What are the key properties of 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 500.58 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-[(3R,5R)-3-hydroxy-5-methyl-6-(trifluoromethylsulfonyloxy)hept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58991071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).