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

C17H27F3O6S — CID 58990982

IUPAC[(3R,5R)-5-hydroxy-7-[(2S,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@H](C)C[C@H](O)CC[C@@H]1O[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-FWYOQMDTSA-N
MW416.46 g/mol
LogP3.02
Rot. Bonds11

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

[(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 58990982) has the molecular formula C17H27F3O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
PubChem CID58990982
Molecular FormulaC17H27F3O6S
Molecular Weight416.46 g/mol
Exact Mass416.15
IUPAC Name[(3R,5R)-5-hydroxy-7-[(2S,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@H](C)C[C@H](O)CC[C@@H]1O[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-FWYOQMDTSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate (CID 58990982) is [(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,5R)-5-hydroxy-7-[(2S,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@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCO)CC1=C.
What is the InChIKey of [(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is JXONUVFSQDUQRJ-FWYOQMDTSA-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 [(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
[(3R,5R)-5-hydroxy-7-[(2S,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 [(3R,5R)-5-hydroxy-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58990982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).