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

C20H21ClFNO4S — CID 59777758

IUPAC[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C20H21ClFNO4S/c1-28(24,25)26-11-15-7-8-16-19(12-2-5-14(22)6-3-12)23-18-9-4-13(21)10-17(18)20(16)27-15/h2-6,9-10,15-16,19-20,23H,7-8,11H2,1H3/t15-,16+,19+,20+/m1/s1
InChIKeyJOYBTNKDZRDLAH-LPWQTFTOSA-N
MW425.91 g/mol
LogP4.46
Rot. Bonds4

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

[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate (PubChem CID 59777758) has the molecular formula C20H21ClFNO4S and a molecular weight of 425.91 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate
PubChem CID59777758
Molecular FormulaC20H21ClFNO4S
Molecular Weight425.91 g/mol
Exact Mass425.09
IUPAC Name[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C20H21ClFNO4S/c1-28(24,25)26-11-15-7-8-16-19(12-2-5-14(22)6-3-12)23-18-9-4-13(21)10-17(18)20(16)27-15/h2-6,9-10,15-16,19-20,23H,7-8,11H2,1H3/t15-,16+,19+,20+/m1/s1
InChIKeyJOYBTNKDZRDLAH-LPWQTFTOSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate (CID 59777758) is [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)ccc1N[C@H]2c1ccc(F)cc1.
What is the InChIKey of [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate?
The InChIKey is JOYBTNKDZRDLAH-LPWQTFTOSA-N. The full InChI is InChI=1S/C20H21ClFNO4S/c1-28(24,25)26-11-15-7-8-16-19(12-2-5-14(22)6-3-12)23-18-9-4-13(21)10-17(18)20(16)27-15/h2-6,9-10,15-16,19-20,23H,7-8,11H2,1H3/t15-,16+,19+,20+/m1/s1.
What are the key properties of [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate?
[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate has a molecular weight of 425.91 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 59777758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).