[8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate

C21H30F3NO6S — CID 86631097

IUPAC[8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCC1(CC)c2cc(OS(=O)(=O)C(F)(F)F)ccc2CC(OC)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30F3NO6S/c1-7-20(8-2)15-12-14(31-32(27,28)21(22,23)24)10-9-13(15)11-16(29-6)17(20)25-18(26)30-19(3,4)5/h9-10,12,16-17H,7-8,11H2,1-6H3,(H,25,26)
InChIKeyHUOPYWJHMLJTSZ-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.44
Rot. Bonds6

About [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate

[8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 86631097) has the molecular formula C21H30F3NO6S and a molecular weight of 481.53 g/mol. Its IUPAC name is [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID86631097
Molecular FormulaC21H30F3NO6S
Molecular Weight481.53 g/mol
Exact Mass481.17
IUPAC Name[8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCC1(CC)c2cc(OS(=O)(=O)C(F)(F)F)ccc2CC(OC)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30F3NO6S/c1-7-20(8-2)15-12-14(31-32(27,28)21(22,23)24)10-9-13(15)11-16(29-6)17(20)25-18(26)30-19(3,4)5/h9-10,12,16-17H,7-8,11H2,1-6H3,(H,25,26)
InChIKeyHUOPYWJHMLJTSZ-UHFFFAOYSA-N
XLogP4.44
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate (CID 86631097) is [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate is CCC1(CC)c2cc(OS(=O)(=O)C(F)(F)F)ccc2CC(OC)C1NC(=O)OC(C)(C)C.
What is the InChIKey of [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is HUOPYWJHMLJTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO6S/c1-7-20(8-2)15-12-14(31-32(27,28)21(22,23)24)10-9-13(15)11-16(29-6)17(20)25-18(26)30-19(3,4)5/h9-10,12,16-17H,7-8,11H2,1-6H3,(H,25,26).
What are the key properties of [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate?
[8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 481.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86631097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).