3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

C22H27NO2 — CID 58956388

IUPAC3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCCC(C)c1cccc2c1N[C@@H](c1cccc(O)c1)[C@@H]1CCCO[C@H]21
InChIInChI=1S/C22H27NO2/c1-3-14(2)17-9-5-10-19-21(17)23-20(15-7-4-8-16(24)13-15)18-11-6-12-25-22(18)19/h4-5,7-10,13-14,18,20,22-24H,3,6,11-12H2,1-2H3/t14?,18-,20-,22-/m0/s1
InChIKeyXCLJSYBIYUWUSX-QVGRNDIFSA-N
MW337.46 g/mol
LogP5.54
Rot. Bonds3

About 3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 58956388) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID58956388
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCCC(C)c1cccc2c1N[C@@H](c1cccc(O)c1)[C@@H]1CCCO[C@H]21
InChIInChI=1S/C22H27NO2/c1-3-14(2)17-9-5-10-19-21(17)23-20(15-7-4-8-16(24)13-15)18-11-6-12-25-22(18)19/h4-5,7-10,13-14,18,20,22-24H,3,6,11-12H2,1-2H3/t14?,18-,20-,22-/m0/s1
InChIKeyXCLJSYBIYUWUSX-QVGRNDIFSA-N
XLogP5.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of 3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 58956388) is 3-[(4aS,5R,10bS)-7-butan-2-yl-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)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for 3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is CCC(C)c1cccc2c1N[C@@H](c1cccc(O)c1)[C@@H]1CCCO[C@H]21.
What is the InChIKey of 3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is XCLJSYBIYUWUSX-QVGRNDIFSA-N. The full InChI is InChI=1S/C22H27NO2/c1-3-14(2)17-9-5-10-19-21(17)23-20(15-7-4-8-16(24)13-15)18-11-6-12-25-22(18)19/h4-5,7-10,13-14,18,20,22-24H,3,6,11-12H2,1-2H3/t14?,18-,20-,22-/m0/s1.
What are the key properties of 3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
3-[(4aS,5R,10bS)-7-butan-2-yl-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 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,5R,10bS)-7-butan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 58956388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).