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

C18H18ClNO2 — CID 143070065

IUPAC3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESOc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCCCC32)c1
InChIInChI=1S/C18H18ClNO2/c19-12-6-7-16-15(10-12)18-14(5-2-8-22-18)17(20-16)11-3-1-4-13(21)9-11/h1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2/t14?,17-,18-/m0/s1
InChIKeyAQVWDLUIXOCMMW-UNWPMLMHSA-N
MW315.80 g/mol
LogP4.68
Rot. Bonds1

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

3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 143070065) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID143070065
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESOc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCCCC32)c1
InChIInChI=1S/C18H18ClNO2/c19-12-6-7-16-15(10-12)18-14(5-2-8-22-18)17(20-16)11-3-1-4-13(21)9-11/h1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2/t14?,17-,18-/m0/s1
InChIKeyAQVWDLUIXOCMMW-UNWPMLMHSA-N
XLogP4.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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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
(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 102394845
4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 46367352
(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46881764
(3aS,4R,9bS)-8-chloro-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 10541164
3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 26367837
3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 53013816
(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 92878413
4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid
CID 71745117
(3aS,4R,9bR)-4-(3-chlorophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689823
4-[(4aS,5S,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-chlorophenol
CID 92878431
3-(7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 75553160

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of 3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 143070065) is 3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.
What is the SMILES notation for 3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for 3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is Oc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCCCC32)c1.
What is the InChIKey of 3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is AQVWDLUIXOCMMW-UNWPMLMHSA-N. The full InChI is InChI=1S/C18H18ClNO2/c19-12-6-7-16-15(10-12)18-14(5-2-8-22-18)17(20-16)11-3-1-4-13(21)9-11/h1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2/t14?,17-,18-/m0/s1.
What are the key properties of 3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol has a molecular weight of 315.80 g/mol, XLogP of 4.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 143070065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).