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

C38H41F2NO11 — CID 134482456

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

(2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone (PubChem CID 134482456) has the molecular formula C38H41F2NO11 and a molecular weight of 725.74 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone
• PubChem CID: 134482456
• Molecular Formula: C38H41F2NO11
• Molecular Weight: 725.74 g/mol
• Exact Mass: 725.26
• IUPAC Name: (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone
• SMILES: O=C(C1CC1(F)F)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](CCO)[C@@H](O)[C@H](O)[C@@H]3O)cc12
• InChI: InChI=1S/C38H41F2NO11/c39-38(40)17-25(38)36(50)41-12-10-37(11-13-41)23-15-19(3-7-26-30(44)34(48)32(46)28(51-26)9-14-42)1-5-21(23)22-6-2-20(16-24(22)37)4-8-27-31(45)35(49)33(47)29(18-43)52-27/h1-2,5-6,15-16,25-35,42-49H,9-14,17-18H2/t25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
• InChIKey: SKNXXIHDNVIGLT-JRHATUPJSA-N
• XLogP: -0.99
• TPSA: 200.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.74
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone?

The IUPAC name of (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone (CID 134482456) is (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone is O=C(C1CC1(F)F)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](CCO)[C@@H](O)[C@H](O)[C@@H]3O)cc12.

What is the InChIKey of (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone?

The InChIKey is SKNXXIHDNVIGLT-JRHATUPJSA-N. The full InChI is InChI=1S/C38H41F2NO11/c39-38(40)17-25(38)36(50)41-12-10-37(11-13-41)23-15-19(3-7-26-30(44)34(48)32(46)28(51-26)9-14-42)1-5-21(23)22-6-2-20(16-24(22)37)4-8-27-31(45)35(49)33(47)29(18-43)52-27/h1-2,5-6,15-16,25-35,42-49H,9-14,17-18H2/t25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1.

What are the key properties of (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone?

(2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone has a molecular weight of 725.74 g/mol, XLogP of -0.99, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluorocyclopropyl)-[2-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 134482456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).