2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol

C22H26FNO2 — CID 58956516

IUPAC2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cc(F)ccc1O)N2
InChIInChI=1S/C22H26FNO2/c1-22(2,3)13-6-8-18-16(11-13)21-15(5-4-10-26-21)20(24-18)17-12-14(23)7-9-19(17)25/h6-9,11-12,15,20-21,24-25H,4-5,10H2,1-3H3/t15-,20+,21-/m0/s1
InChIKeyYWQOQYZETAGNGW-RVHYNSKXSA-N
MW355.45 g/mol
LogP5.46
Rot. Bonds1

About 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol

2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol (PubChem CID 58956516) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol
PubChem CID58956516
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cc(F)ccc1O)N2
InChIInChI=1S/C22H26FNO2/c1-22(2,3)13-6-8-18-16(11-13)21-15(5-4-10-26-21)20(24-18)17-12-14(23)7-9-19(17)25/h6-9,11-12,15,20-21,24-25H,4-5,10H2,1-3H3/t15-,20+,21-/m0/s1
InChIKeyYWQOQYZETAGNGW-RVHYNSKXSA-N
XLogP5.46
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol?
The IUPAC name of 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol (CID 58956516) is 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol.
What is the SMILES notation for 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol?
The canonical SMILES for 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cc(F)ccc1O)N2.
What is the InChIKey of 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol?
The InChIKey is YWQOQYZETAGNGW-RVHYNSKXSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-22(2,3)13-6-8-18-16(11-13)21-15(5-4-10-26-21)20(24-18)17-12-14(23)7-9-19(17)25/h6-9,11-12,15,20-21,24-25H,4-5,10H2,1-3H3/t15-,20+,21-/m0/s1.
What are the key properties of 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol?
2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol has a molecular weight of 355.45 g/mol, XLogP of 5.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol is sourced from PubChem (CID 58956516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).