(3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C19H20ClNO5 — CID 137479766

IUPAC(3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESC=C[C@@]1(O)[C@@H](COc2ccc3ccc(Cl)nc3c2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H20ClNO5/c1-4-19(22)14(24-17-16(19)25-18(2,3)26-17)10-23-12-7-5-11-6-8-15(20)21-13(11)9-12/h4-9,14,16-17,22H,1,10H2,2-3H3/t14-,16+,17-,19-/m1/s1
InChIKeyZDHLKDZZEDBRGW-NOCIGQNYSA-N
MW377.82 g/mol
LogP3.06
Rot. Bonds4

About (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 137479766) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID137479766
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name(3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESC=C[C@@]1(O)[C@@H](COc2ccc3ccc(Cl)nc3c2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H20ClNO5/c1-4-19(22)14(24-17-16(19)25-18(2,3)26-17)10-23-12-7-5-11-6-8-15(20)21-13(11)9-12/h4-9,14,16-17,22H,1,10H2,2-3H3/t14-,16+,17-,19-/m1/s1
InChIKeyZDHLKDZZEDBRGW-NOCIGQNYSA-N
XLogP3.06
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 137479766) is (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is C=C[C@@]1(O)[C@@H](COc2ccc3ccc(Cl)nc3c2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is ZDHLKDZZEDBRGW-NOCIGQNYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c1-4-19(22)14(24-17-16(19)25-18(2,3)26-17)10-23-12-7-5-11-6-8-15(20)21-13(11)9-12/h4-9,14,16-17,22H,1,10H2,2-3H3/t14-,16+,17-,19-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 377.82 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-[(2-chloroquinolin-7-yl)oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 137479766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).