[4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane

C17H30F3NO6S — CID 145435223

IUPAC[4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(C)C[C@H]1CCC2OC(CN)COCC2O1.CC
InChIInChI=1S/C15H24F3NO6S.C2H6/c1-9(10(2)25-26(20,21)15(16,17)18)5-11-3-4-13-14(23-11)8-22-7-12(6-19)24-13;1-2/h9,11-14H,2-8,19H2,1H3;1-2H3/t9?,11-,12?,13?,14?;/m1./s1
InChIKeyCNRWVLGCNULBRE-PUWXAZPWSA-N
MW433.49 g/mol
LogP2.71
Rot. Bonds6

About [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane

[4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane (PubChem CID 145435223) has the molecular formula C17H30F3NO6S and a molecular weight of 433.49 g/mol. Its IUPAC name is [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane.

Molecular Properties

Compound Name[4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane
PubChem CID145435223
Molecular FormulaC17H30F3NO6S
Molecular Weight433.49 g/mol
Exact Mass433.17
IUPAC Name[4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(C)C[C@H]1CCC2OC(CN)COCC2O1.CC
InChIInChI=1S/C15H24F3NO6S.C2H6/c1-9(10(2)25-26(20,21)15(16,17)18)5-11-3-4-13-14(23-11)8-22-7-12(6-19)24-13;1-2/h9,11-14H,2-8,19H2,1H3;1-2H3/t9?,11-,12?,13?,14?;/m1./s1
InChIKeyCNRWVLGCNULBRE-PUWXAZPWSA-N
XLogP2.71
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane?
The IUPAC name of [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane (CID 145435223) is [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane.
What is the SMILES notation for [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane?
The canonical SMILES for [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane is C=C(OS(=O)(=O)C(F)(F)F)C(C)C[C@H]1CCC2OC(CN)COCC2O1.CC.
What is the InChIKey of [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane?
The InChIKey is CNRWVLGCNULBRE-PUWXAZPWSA-N. The full InChI is InChI=1S/C15H24F3NO6S.C2H6/c1-9(10(2)25-26(20,21)15(16,17)18)5-11-3-4-13-14(23-11)8-22-7-12(6-19)24-13;1-2/h9,11-14H,2-8,19H2,1H3;1-2H3/t9?,11-,12?,13?,14?;/m1./s1.
What are the key properties of [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane?
[4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane has a molecular weight of 433.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane is sourced from PubChem (CID 145435223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).