(+/-)-(3aR,9bS)-3a-Iodo-7,8-dimethoxy-4,4-dimethyl-3a,9b-dihydro-3H,4H-furo-[3,2-c]chromen-2-one

ID: ALA2252757

Chembl Id: CHEMBL2252757

PubChem CID: 11486512

Max Phase: Preclinical

Molecular Formula: C15H17IO5

Molecular Weight: 404.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)[C@@H]1OC(=O)C[C@]1(I)C(C)(C)O2

Standard InChI:  InChI=1S/C15H17IO5/c1-14(2)15(16)7-12(17)20-13(15)8-5-10(18-3)11(19-4)6-9(8)21-14/h5-6,13H,7H2,1-4H3/t13-,15+/m0/s1

Standard InChI Key:  GRPFAUKPBXXOEI-DZGCQCFKSA-N

Alternative Forms

1. Parent:

   

   ALA2252757

   (3aR,9bS)-3a-iodo-7,8-dimethoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.20

Molecular Weight (Monoisotopic): 404.0121

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.43

Np Likeness Score: 1.31

References

1. Szczepanik M, Obara R, Szumny A, Gabryś B, Halarewicz-Pacan A, Nawrot J, Wawrzeńczyk C..  (2005)  Synthesis and insect antifeedant activity of precocene derivatives with lactone moiety.,  53  (15): [PMID:16028972] [10.1021/jf058034j]

Source

Source(1):

• Scientific Literature