[(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C17H16Cl3NO4 — CID 11036899

IUPAC[(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@@H]2c1cc(Cl)nc2cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H16Cl3NO4/c1-17(2)24-15-12(6-22)23-14(16(15)25-17)8-4-13(20)21-11-5-10(19)9(18)3-7(8)11/h3-5,12,14-16,22H,6H2,1-2H3/t12-,14-,15-,16+/m1/s1
InChIKeyZAWCJONUOTXXQY-MIGQKNRLSA-N
MW404.68 g/mol
LogP4.15
Rot. Bonds2

About [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 11036899) has the molecular formula C17H16Cl3NO4 and a molecular weight of 404.68 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID11036899
Molecular FormulaC17H16Cl3NO4
Molecular Weight404.68 g/mol
Exact Mass403.01
IUPAC Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@@H]2c1cc(Cl)nc2cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H16Cl3NO4/c1-17(2)24-15-12(6-22)23-14(16(15)25-17)8-4-13(20)21-11-5-10(19)9(18)3-7(8)11/h3-5,12,14-16,22H,6H2,1-2H3/t12-,14-,15-,16+/m1/s1
InChIKeyZAWCJONUOTXXQY-MIGQKNRLSA-N
XLogP4.15
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)tetrahydrofuran-3,4-diol
CID 11501237
2-Hydroxymethyl-5-(2,6,7-trichloro-quinolin-4-yl)-tetrahydro-furan-3,4-diol
CID 511719
2-(2-Bromo-6,7-dichloro-quinolin-4-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 511720
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methyl-indol-3-yl)tetrahydrofuran-3,4-diol
CID 11537905
1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indol-1-yl]ethanone
CID 11596358
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol
CID 10937400
4-(r-d-Ribofuranosyl)-2,6,7-trichloroquinoline
CID 11111288
(2S,3R,4S,5R)-2-(2-bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10916577
[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11036900
2-(Hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol
CID 22211184
2-(2-Bromo-6,7-dichloroquinolin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 22211185

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 11036899) is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@@H]2c1cc(Cl)nc2cc(Cl)c(Cl)cc12.
What is the InChIKey of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is ZAWCJONUOTXXQY-MIGQKNRLSA-N. The full InChI is InChI=1S/C17H16Cl3NO4/c1-17(2)24-15-12(6-22)23-14(16(15)25-17)8-4-13(20)21-11-5-10(19)9(18)3-7(8)11/h3-5,12,14-16,22H,6H2,1-2H3/t12-,14-,15-,16+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 404.68 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-(2,6,7-trichloroquinolin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 11036899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).