[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate

C17H27F3O6S — CID 58077683

IUPAC[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(C)C[C@H](O)CCC1O[C@@H](CCCO)CC1=C
InChIInChI=1S/C17H27F3O6S/c1-11(13(3)26-27(23,24)17(18,19)20)9-14(22)6-7-16-12(2)10-15(25-16)5-4-8-21/h11,14-16,21-22H,2-10H2,1H3/t11?,14-,15+,16?/m1/s1
InChIKeyJXONUVFSQDUQRJ-SKLNQHAPSA-N
MW416.46 g/mol
LogP3.02
Rot. Bonds11

About [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate

[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 58077683) has the molecular formula C17H27F3O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
PubChem CID58077683
Molecular FormulaC17H27F3O6S
Molecular Weight416.46 g/mol
Exact Mass416.15
IUPAC Name[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(C)C[C@H](O)CCC1O[C@@H](CCCO)CC1=C
InChIInChI=1S/C17H27F3O6S/c1-11(13(3)26-27(23,24)17(18,19)20)9-14(22)6-7-16-12(2)10-15(25-16)5-4-8-21/h11,14-16,21-22H,2-10H2,1H3/t11?,14-,15+,16?/m1/s1
InChIKeyJXONUVFSQDUQRJ-SKLNQHAPSA-N
XLogP3.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 118180401
(3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 129031595
[(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
(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
CID 58077700
(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one
CID 89282812
tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane
CID 158591323
(3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 11490586
[(3R)-4-[(2S,3aS,5R,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate
CID 58370586
5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane
CID 18716228
(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
CID 58370605
[3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate
CID 56933723
3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
CID 90211081

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate (CID 58077683) is [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)C(C)C[C@H](O)CCC1O[C@@H](CCCO)CC1=C.
What is the InChIKey of [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is JXONUVFSQDUQRJ-SKLNQHAPSA-N. The full InChI is InChI=1S/C17H27F3O6S/c1-11(13(3)26-27(23,24)17(18,19)20)9-14(22)6-7-16-12(2)10-15(25-16)5-4-8-21/h11,14-16,21-22H,2-10H2,1H3/t11?,14-,15+,16?/m1/s1.
What are the key properties of [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 416.46 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58077683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).