[(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate

C19H31F3O4S — CID 58077729

IUPAC[(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C1C[C@H](CCCC)OC1CC[C@@H](C)C[C@@H](C)C(=C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H31F3O4S/c1-6-7-8-17-12-15(4)18(25-17)10-9-13(2)11-14(3)16(5)26-27(23,24)19(20,21)22/h13-14,17-18H,4-12H2,1-3H3/t13-,14-,17+,18?/m1/s1
InChIKeyWSKQBZYNGGJNOI-XANYRSOKSA-N
MW412.51 g/mol
LogP5.71
Rot. Bonds11

About [(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate

[(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 58077729) has the molecular formula C19H31F3O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate
PubChem CID58077729
Molecular FormulaC19H31F3O4S
Molecular Weight412.51 g/mol
Exact Mass412.19
IUPAC Name[(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C1C[C@H](CCCC)OC1CC[C@@H](C)C[C@@H](C)C(=C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H31F3O4S/c1-6-7-8-17-12-15(4)18(25-17)10-9-13(2)11-14(3)16(5)26-27(23,24)19(20,21)22/h13-14,17-18H,4-12H2,1-3H3/t13-,14-,17+,18?/m1/s1
InChIKeyWSKQBZYNGGJNOI-XANYRSOKSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate (CID 58077729) is [(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate is C=C1C[C@H](CCCC)OC1CC[C@@H](C)C[C@@H](C)C(=C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is WSKQBZYNGGJNOI-XANYRSOKSA-N. The full InChI is InChI=1S/C19H31F3O4S/c1-6-7-8-17-12-15(4)18(25-17)10-9-13(2)11-14(3)16(5)26-27(23,24)19(20,21)22/h13-14,17-18H,4-12H2,1-3H3/t13-,14-,17+,18?/m1/s1.
What are the key properties of [(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate?
[(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 412.51 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylhept-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58077729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).