[2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate

C23H24F3N3O7S — CID 176594002

IUPAC[2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate
SMILESO=C1CCCC[C@@]12CCCc1c(-c3nc(OS(=O)(=O)C(F)(F)F)c4c(n3)C3(CCOC3)COC4)noc12
InChIInChI=1S/C23H24F3N3O7S/c24-23(25,26)37(31,32)36-20-14-10-34-12-21(8-9-33-11-21)17(14)27-19(28-20)16-13-4-3-7-22(18(13)35-29-16)6-2-1-5-15(22)30/h1-12H2/t21?,22-/m1/s1
InChIKeyMIESXHVCSJRTTP-FOIFJWKZSA-N
MW543.52 g/mol
LogP3.27
Rot. Bonds3

About [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate

[2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate (PubChem CID 176594002) has the molecular formula C23H24F3N3O7S and a molecular weight of 543.52 g/mol. Its IUPAC name is [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate
PubChem CID176594002
Molecular FormulaC23H24F3N3O7S
Molecular Weight543.52 g/mol
Exact Mass543.13
IUPAC Name[2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate
SMILESO=C1CCCC[C@@]12CCCc1c(-c3nc(OS(=O)(=O)C(F)(F)F)c4c(n3)C3(CCOC3)COC4)noc12
InChIInChI=1S/C23H24F3N3O7S/c24-23(25,26)37(31,32)36-20-14-10-34-12-21(8-9-33-11-21)17(14)27-19(28-20)16-13-4-3-7-22(18(13)35-29-16)6-2-1-5-15(22)30/h1-12H2/t21?,22-/m1/s1
InChIKeyMIESXHVCSJRTTP-FOIFJWKZSA-N
XLogP3.27
TPSA130.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate (CID 176594002) is [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate is O=C1CCCC[C@@]12CCCc1c(-c3nc(OS(=O)(=O)C(F)(F)F)c4c(n3)C3(CCOC3)COC4)noc12.
What is the InChIKey of [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate?
The InChIKey is MIESXHVCSJRTTP-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H24F3N3O7S/c24-23(25,26)37(31,32)36-20-14-10-34-12-21(8-9-33-11-21)17(14)27-19(28-20)16-13-4-3-7-22(18(13)35-29-16)6-2-1-5-15(22)30/h1-12H2/t21?,22-/m1/s1.
What are the key properties of [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate?
[2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate has a molecular weight of 543.52 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 176594002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).