[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]-[(2S)-oxolan-2-yl]methanone

C38H43NO12 — CID 90251263

About [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]-[(2S)-oxolan-2-yl]methanone

[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]-[(2S)-oxolan-2-yl]methanone (PubChem CID 90251263) has the molecular formula C38H43NO12 and a molecular weight of 705.76 g/mol. Its IUPAC name is [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]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

• Compound Name: [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]-[(2S)-oxolan-2-yl]methanone
• PubChem CID: 90251263
• Molecular Formula: C38H43NO12
• Molecular Weight: 705.76 g/mol
• Exact Mass: 705.28
• IUPAC Name: [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]-[(2S)-oxolan-2-yl]methanone
• SMILES: O=C([C@@H]1CCCO1)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
• InChI: InChI=1S/C38H43NO12/c40-18-29-33(44)35(46)31(42)26(50-29)9-5-20-3-7-22-23-8-4-21(6-10-27-32(43)36(47)34(45)30(19-41)51-27)17-25(23)38(24(22)16-20)11-13-39(14-12-38)37(48)28-2-1-15-49-28/h3-4,7-8,16-17,26-36,40-47H,1-2,11-15,18-19H2/t26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
• InChIKey: QTTRBMULVRZNFE-RXGGSRCHSA-N
• XLogP: -1.86
• TPSA: 209.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.76
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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]-[(2S)-oxolan-2-yl]methanone?

The IUPAC name of [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]-[(2S)-oxolan-2-yl]methanone (CID 90251263) is [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]-[(2S)-oxolan-2-yl]methanone.

What is the SMILES notation for [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]-[(2S)-oxolan-2-yl]methanone?

The canonical SMILES for [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]-[(2S)-oxolan-2-yl]methanone is O=C([C@@H]1CCCO1)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 [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]-[(2S)-oxolan-2-yl]methanone?

The InChIKey is QTTRBMULVRZNFE-RXGGSRCHSA-N. The full InChI is InChI=1S/C38H43NO12/c40-18-29-33(44)35(46)31(42)26(50-29)9-5-20-3-7-22-23-8-4-21(6-10-27-32(43)36(47)34(45)30(19-41)51-27)17-25(23)38(24(22)16-20)11-13-39(14-12-38)37(48)28-2-1-15-49-28/h3-4,7-8,16-17,26-36,40-47H,1-2,11-15,18-19H2/t26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1.

What are the key properties of [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]-[(2S)-oxolan-2-yl]methanone?

[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]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 705.76 g/mol, XLogP of -1.86, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [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]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 90251263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).