[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate

C21H22ClNO4 — CID 155532815

IUPAC[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](OC(=O)c2cccnc2Cl)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C21H22ClNO4/c1-12(2)15-8-6-13(3)17(9-7-14-11-18(15)27-20(14)24)26-21(25)16-5-4-10-23-19(16)22/h4-6,10-11,15,17-18H,1,7-9H2,2-3H3/b13-6+/t15-,17+,18-/m0/s1
InChIKeyRDFTZGXDOSMZMN-UFOLEPLCSA-N
MW387.86 g/mol
LogP4.43
Rot. Bonds3

About [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate

[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate (PubChem CID 155532815) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate
PubChem CID155532815
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](OC(=O)c2cccnc2Cl)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C21H22ClNO4/c1-12(2)15-8-6-13(3)17(9-7-14-11-18(15)27-20(14)24)26-21(25)16-5-4-10-23-19(16)22/h4-6,10-11,15,17-18H,1,7-9H2,2-3H3/b13-6+/t15-,17+,18-/m0/s1
InChIKeyRDFTZGXDOSMZMN-UFOLEPLCSA-N
XLogP4.43
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate 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 [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate (CID 155532815) is [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate is C=C(C)[C@@H]1C/C=C(\C)[C@H](OC(=O)c2cccnc2Cl)CCC2=C[C@@H]1OC2=O.
What is the InChIKey of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is RDFTZGXDOSMZMN-UFOLEPLCSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-12(2)15-8-6-13(3)17(9-7-14-11-18(15)27-20(14)24)26-21(25)16-5-4-10-23-19(16)22/h4-6,10-11,15,17-18H,1,7-9H2,2-3H3/b13-6+/t15-,17+,18-/m0/s1.
What are the key properties of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate?
[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 387.86 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 155532815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).