7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane

C42H48Cl2N2O11 — CID 163594717

IUPAC7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane
SMILESC.CC(=O)OC1OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@@H](C)C1OC(C)=O.CO[C@@H]1OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H22ClNO6.C20H22ClNO5.CH4/c1-11-19(26-12(2)24)20(27-13(3)25)29-21(11)9-16(10-21)28-15-6-4-14-5-7-18(22)23-17(14)8-15;1-19(2)25-16-17(26-19)20(27-18(16)23-3)9-13(10-20)24-12-6-4-11-5-7-15(21)22-14(11)8-12;/h4-8,11,16,19-20H,9-10H2,1-3H3;4-8,13,16-18H,9-10H2,1-3H3;1H4/t11-,16?,19?,20?,21?;13?,16-,17+,18-,20?;/m01./s1
InChIKeyGSLAOEWNLJEECC-VNTMHPPISA-N
MW827.75 g/mol
LogP7.98
Rot. Bonds7

About 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane

7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane (PubChem CID 163594717) has the molecular formula C42H48Cl2N2O11 and a molecular weight of 827.75 g/mol. Its IUPAC name is 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane.

Molecular Properties

Compound Name7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane
PubChem CID163594717
Molecular FormulaC42H48Cl2N2O11
Molecular Weight827.75 g/mol
Exact Mass826.26
IUPAC Name7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane
SMILESC.CC(=O)OC1OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@@H](C)C1OC(C)=O.CO[C@@H]1OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H22ClNO6.C20H22ClNO5.CH4/c1-11-19(26-12(2)24)20(27-13(3)25)29-21(11)9-16(10-21)28-15-6-4-14-5-7-18(22)23-17(14)8-15;1-19(2)25-16-17(26-19)20(27-18(16)23-3)9-13(10-20)24-12-6-4-11-5-7-15(21)22-14(11)8-12;/h4-8,11,16,19-20H,9-10H2,1-3H3;4-8,13,16-18H,9-10H2,1-3H3;1H4/t11-,16?,19?,20?,21?;13?,16-,17+,18-,20?;/m01./s1
InChIKeyGSLAOEWNLJEECC-VNTMHPPISA-N
XLogP7.98
TPSA142.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.75
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane?
The IUPAC name of 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane (CID 163594717) is 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane.
What is the SMILES notation for 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane?
The canonical SMILES for 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane is C.CC(=O)OC1OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@@H](C)C1OC(C)=O.CO[C@@H]1OC2(CC(Oc3ccc4ccc(Cl)nc4c3)C2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane?
The InChIKey is GSLAOEWNLJEECC-VNTMHPPISA-N. The full InChI is InChI=1S/C21H22ClNO6.C20H22ClNO5.CH4/c1-11-19(26-12(2)24)20(27-13(3)25)29-21(11)9-16(10-21)28-15-6-4-14-5-7-18(22)23-17(14)8-15;1-19(2)25-16-17(26-19)20(27-18(16)23-3)9-13(10-20)24-12-6-4-11-5-7-15(21)22-14(11)8-12;/h4-8,11,16,19-20H,9-10H2,1-3H3;4-8,13,16-18H,9-10H2,1-3H3;1H4/t11-,16?,19?,20?,21?;13?,16-,17+,18-,20?;/m01./s1.
What are the key properties of 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane?
7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane has a molecular weight of 827.75 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]oxy-2-chloroquinoline;[(8S)-6-acetyloxy-2-(2-chloroquinolin-7-yl)oxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] acetate;methane is sourced from PubChem (CID 163594717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).