(2,2-difluorocyclopropyl)-[2-methyl-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

C30H31F2NO6 — CID 155076144

About (2,2-difluorocyclopropyl)-[2-methyl-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-methyl-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 155076144) has the molecular formula C30H31F2NO6 and a molecular weight of 539.58 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)-[2-methyl-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-methyl-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: 155076144
• Molecular Formula: C30H31F2NO6
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.21
• IUPAC Name: (2,2-difluorocyclopropyl)-[2-methyl-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: Cc1ccc2c(c1)C1(CCN(C(=O)C3CC3(F)F)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2
• InChI: InChI=1S/C30H31F2NO6/c1-16-2-5-18-19-6-3-17(4-7-23-25(35)27(37)26(36)24(15-34)39-23)13-21(19)29(20(18)12-16)8-10-33(11-9-29)28(38)22-14-30(22,31)32/h2-3,5-6,12-13,22-27,34-37H,8-11,14-15H2,1H3/t22?,23-,24-,25-,26-,27-/m1/s1
• InChIKey: OIRRZYXUHOQCMC-ZUPKLBQESA-N
• XLogP: 1.73
• TPSA: 110.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-methyl-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-methyl-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 155076144) is (2,2-difluorocyclopropyl)-[2-methyl-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-methyl-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-methyl-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 Cc1ccc2c(c1)C1(CCN(C(=O)C3CC3(F)F)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2.

What is the InChIKey of (2,2-difluorocyclopropyl)-[2-methyl-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 OIRRZYXUHOQCMC-ZUPKLBQESA-N. The full InChI is InChI=1S/C30H31F2NO6/c1-16-2-5-18-19-6-3-17(4-7-23-25(35)27(37)26(36)24(15-34)39-23)13-21(19)29(20(18)12-16)8-10-33(11-9-29)28(38)22-14-30(22,31)32/h2-3,5-6,12-13,22-27,34-37H,8-11,14-15H2,1H3/t22?,23-,24-,25-,26-,27-/m1/s1.

What are the key properties of (2,2-difluorocyclopropyl)-[2-methyl-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-methyl-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 539.58 g/mol, XLogP of 1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluorocyclopropyl)-[2-methyl-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 155076144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).