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

C22H27NO2 — CID 11325207

IUPAC3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccc(O)c1)N2
InChIInChI=1S/C22H27NO2/c1-22(2,3)15-9-10-19-18(13-15)21-17(8-5-11-25-21)20(23-19)14-6-4-7-16(24)12-14/h4,6-7,9-10,12-13,17,20-21,23-24H,5,8,11H2,1-3H3/t17-,20-,21-/m0/s1
InChIKeyYIYVGHFJMGUWJT-YYWHXJBOSA-N
MW337.46 g/mol
LogP5.32
Rot. Bonds1

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

3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 11325207) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID11325207
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccc(O)c1)N2
InChIInChI=1S/C22H27NO2/c1-22(2,3)15-9-10-19-18(13-15)21-17(8-5-11-25-21)20(23-19)14-6-4-7-16(24)12-14/h4,6-7,9-10,12-13,17,20-21,23-24H,5,8,11H2,1-3H3/t17-,20-,21-/m0/s1
InChIKeyYIYVGHFJMGUWJT-YYWHXJBOSA-N
XLogP5.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of 3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 11325207) is 3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.
What is the SMILES notation for 3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for 3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccc(O)c1)N2.
What is the InChIKey of 3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is YIYVGHFJMGUWJT-YYWHXJBOSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(2,3)15-9-10-19-18(13-15)21-17(8-5-11-25-21)20(23-19)14-6-4-7-16(24)12-14/h4,6-7,9-10,12-13,17,20-21,23-24H,5,8,11H2,1-3H3/t17-,20-,21-/m0/s1.
What are the key properties of 3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol has a molecular weight of 337.46 g/mol, XLogP of 5.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 11325207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).