(4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene

C13H15BrO3 — CID 110143838

IUPAC(4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene
SMILESCO[C@H]1c2cc(Br)ccc2O[C@H]2OCCC[C@H]21
InChIInChI=1S/C13H15BrO3/c1-15-12-9-3-2-6-16-13(9)17-11-5-4-8(14)7-10(11)12/h4-5,7,9,12-13H,2-3,6H2,1H3/t9-,12+,13+/m0/s1
InChIKeyWYDNXSIQLRVANM-ZWKOPEQDSA-N
MW299.16 g/mol
LogP3.28
Rot. Bonds1

About (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene

(4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene (PubChem CID 110143838) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene.

Molecular Properties

Compound Name(4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene
PubChem CID110143838
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene
SMILESCO[C@H]1c2cc(Br)ccc2O[C@H]2OCCC[C@H]21
InChIInChI=1S/C13H15BrO3/c1-15-12-9-3-2-6-16-13(9)17-11-5-4-8(14)7-10(11)12/h4-5,7,9,12-13H,2-3,6H2,1H3/t9-,12+,13+/m0/s1
InChIKeyWYDNXSIQLRVANM-ZWKOPEQDSA-N
XLogP3.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene 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 (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
The IUPAC name of (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene (CID 110143838) is (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene.
What is the SMILES notation for (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
The canonical SMILES for (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene is CO[C@H]1c2cc(Br)ccc2O[C@H]2OCCC[C@H]21.
What is the InChIKey of (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
The InChIKey is WYDNXSIQLRVANM-ZWKOPEQDSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-15-12-9-3-2-6-16-13(9)17-11-5-4-8(14)7-10(11)12/h4-5,7,9,12-13H,2-3,6H2,1H3/t9-,12+,13+/m0/s1.
What are the key properties of (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
(4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene has a molecular weight of 299.16 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10aR)-7-bromo-5-methoxy-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene is sourced from PubChem (CID 110143838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).