tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol

C39H40F2N2O7 — CID 161199123

About tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol

tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol (PubChem CID 161199123) has the molecular formula C39H40F2N2O7 and a molecular weight of 686.75 g/mol. Its IUPAC name is tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol.

Molecular Properties

• Compound Name: tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol
• PubChem CID: 161199123
• Molecular Formula: C39H40F2N2O7
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.28
• IUPAC Name: tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol
• SMILES: CC(C)(C)OC(=O)OC1C=CCOC1.Fc1ccc2[nH]c3ccccc3c2c1.O[C@H]1[C@@H](O)COC[C@@H]1n1c2ccccc2c2cc(F)ccc21
• InChI: InChI=1S/C17H16FNO3.C12H8FN.C10H16O4/c18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-22-9-16(20)17(15)21;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-10(2,3)14-9(11)13-8-5-4-6-12-7-8/h1-7,15-17,20-21H,8-9H2;1-7,14H;4-5,8H,6-7H2,1-3H3/t15-,16-,17+;;/m0../s1
• InChIKey: UUSYQDRQWSGGBK-PXXDYJNNSA-N
• XLogP: 7.58
• TPSA: 115.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol?

The IUPAC name of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol (CID 161199123) is tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol.

What is the SMILES notation for tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol?

The canonical SMILES for tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol is CC(C)(C)OC(=O)OC1C=CCOC1.Fc1ccc2[nH]c3ccccc3c2c1.O[C@H]1[C@@H](O)COC[C@@H]1n1c2ccccc2c2cc(F)ccc21.

What is the InChIKey of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol?

The InChIKey is UUSYQDRQWSGGBK-PXXDYJNNSA-N. The full InChI is InChI=1S/C17H16FNO3.C12H8FN.C10H16O4/c18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-22-9-16(20)17(15)21;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-10(2,3)14-9(11)13-8-5-4-6-12-7-8/h1-7,15-17,20-21H,8-9H2;1-7,14H;4-5,8H,6-7H2,1-3H3/t15-,16-,17+;;/m0../s1.

What are the key properties of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol?

tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol has a molecular weight of 686.75 g/mol, XLogP of 7.58, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol is sourced from PubChem (CID 161199123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).