[6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate

C18H18F3NO5S — CID 118877505

IUPAC[6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C1N[C@@]2(CC[C@@H](c3ccc4c(c3)CCC(OS(=O)(=O)C(F)(F)F)=C4)C2)CO1
InChIInChI=1S/C18H18F3NO5S/c19-18(20,21)28(24,25)27-15-4-3-11-7-12(1-2-13(11)8-15)14-5-6-17(9-14)10-26-16(23)22-17/h1-2,7-8,14H,3-6,9-10H2,(H,22,23)/t14-,17-/m1/s1
InChIKeyMWRDWAYCYUNZRJ-RHSMWYFYSA-N
MW417.41 g/mol
LogP3.59
Rot. Bonds3

About [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate

[6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 118877505) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID118877505
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name[6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C1N[C@@]2(CC[C@@H](c3ccc4c(c3)CCC(OS(=O)(=O)C(F)(F)F)=C4)C2)CO1
InChIInChI=1S/C18H18F3NO5S/c19-18(20,21)28(24,25)27-15-4-3-11-7-12(1-2-13(11)8-15)14-5-6-17(9-14)10-26-16(23)22-17/h1-2,7-8,14H,3-6,9-10H2,(H,22,23)/t14-,17-/m1/s1
InChIKeyMWRDWAYCYUNZRJ-RHSMWYFYSA-N
XLogP3.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate (CID 118877505) is [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate is O=C1N[C@@]2(CC[C@@H](c3ccc4c(c3)CCC(OS(=O)(=O)C(F)(F)F)=C4)C2)CO1.
What is the InChIKey of [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is MWRDWAYCYUNZRJ-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c19-18(20,21)28(24,25)27-15-4-3-11-7-12(1-2-13(11)8-15)14-5-6-17(9-14)10-26-16(23)22-17/h1-2,7-8,14H,3-6,9-10H2,(H,22,23)/t14-,17-/m1/s1.
What are the key properties of [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate?
[6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 417.41 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-3,4-dihydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118877505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).