1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one

C37H43NO11 — CID 90251143

IUPAC1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12
InChIInChI=1S/C37H43NO11/c1-19(2)36(47)38-13-11-37(12-14-38)24-15-20(5-9-26-30(41)34(45)32(43)28(17-39)48-26)3-7-22(24)23-8-4-21(16-25(23)37)6-10-27-31(42)35(46)33(44)29(18-40)49-27/h3-4,7-8,15-16,19,26-35,39-46H,11-14,17-18H2,1-2H3/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyILOZVQZYAVOWSX-XFQBFFPDSA-N
MW677.75 g/mol
LogP-1.38
Rot. Bonds3

About 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one

1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one (PubChem CID 90251143) has the molecular formula C37H43NO11 and a molecular weight of 677.75 g/mol. Its IUPAC name is 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one
PubChem CID90251143
Molecular FormulaC37H43NO11
Molecular Weight677.75 g/mol
Exact Mass677.28
IUPAC Name1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12
InChIInChI=1S/C37H43NO11/c1-19(2)36(47)38-13-11-37(12-14-38)24-15-20(5-9-26-30(41)34(45)32(43)28(17-39)48-26)3-7-22(24)23-8-4-21(16-25(23)37)6-10-27-31(42)35(46)33(44)29(18-40)49-27/h3-4,7-8,15-16,19,26-35,39-46H,11-14,17-18H2,1-2H3/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyILOZVQZYAVOWSX-XFQBFFPDSA-N
XLogP-1.38
TPSA200.61 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 5-1.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one (CID 90251143) is 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12.
What is the InChIKey of 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one?
The InChIKey is ILOZVQZYAVOWSX-XFQBFFPDSA-N. The full InChI is InChI=1S/C37H43NO11/c1-19(2)36(47)38-13-11-37(12-14-38)24-15-20(5-9-26-30(41)34(45)32(43)28(17-39)48-26)3-7-22(24)23-8-4-21(16-25(23)37)6-10-27-31(42)35(46)33(44)29(18-40)49-27/h3-4,7-8,15-16,19,26-35,39-46H,11-14,17-18H2,1-2H3/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1.
What are the key properties of 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one?
1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one has a molecular weight of 677.75 g/mol, XLogP of -1.38, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-methylpropan-1-one is sourced from PubChem (CID 90251143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).