3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol

C17H16BrNO2 — CID 26367837

IUPAC3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
SMILESOc1cccc([C@H]2Nc3ccc(Br)cc3[C@H]3OCC[C@@H]23)c1
InChIInChI=1S/C17H16BrNO2/c18-11-4-5-15-14(9-11)17-13(6-7-21-17)16(19-15)10-2-1-3-12(20)8-10/h1-5,8-9,13,16-17,19-20H,6-7H2/t13-,16+,17-/m0/s1
InChIKeyOWTFKTJCXBCIOV-XKQJLSEDSA-N
MW346.22 g/mol
LogP4.40
Rot. Bonds1

About 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol

3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol (PubChem CID 26367837) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
PubChem CID26367837
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
SMILESOc1cccc([C@H]2Nc3ccc(Br)cc3[C@H]3OCC[C@@H]23)c1
InChIInChI=1S/C17H16BrNO2/c18-11-4-5-15-14(9-11)17-13(6-7-21-17)16(19-15)10-2-1-3-12(20)8-10/h1-5,8-9,13,16-17,19-20H,6-7H2/t13-,16+,17-/m0/s1
InChIKeyOWTFKTJCXBCIOV-XKQJLSEDSA-N
XLogP4.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 143069965
(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11858814
3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 53013816
(4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 129365866
4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 71761108
3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 143070065
(3aR,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689870
(3aS,4S,9bS)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 27262178
(3aS,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689869
(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 50813456
4-[(3aS,4R,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 135070669
(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 154717769

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol?
The IUPAC name of 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol (CID 26367837) is 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol.
What is the SMILES notation for 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol?
The canonical SMILES for 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol is Oc1cccc([C@H]2Nc3ccc(Br)cc3[C@H]3OCC[C@@H]23)c1.
What is the InChIKey of 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol?
The InChIKey is OWTFKTJCXBCIOV-XKQJLSEDSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-11-4-5-15-14(9-11)17-13(6-7-21-17)16(19-15)10-2-1-3-12(20)8-10/h1-5,8-9,13,16-17,19-20H,6-7H2/t13-,16+,17-/m0/s1.
What are the key properties of 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol?
3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol has a molecular weight of 346.22 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol is sourced from PubChem (CID 26367837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).