(4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene

C12H13BrO2 — CID 42643497

IUPAC(4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene
SMILESBrc1ccc2c(c1)O[C@@H]1OCCC[C@@H]1C2
InChIInChI=1S/C12H13BrO2/c13-10-4-3-8-6-9-2-1-5-14-12(9)15-11(8)7-10/h3-4,7,9,12H,1-2,5-6H2/t9-,12+/m1/s1
InChIKeyQYXXPFKHTQJLKB-SKDRFNHKSA-N
MW269.14 g/mol
LogP3.14
Rot. Bonds

About (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene

(4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene (PubChem CID 42643497) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene.

Molecular Properties

Compound Name(4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene
PubChem CID42643497
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name(4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene
SMILESBrc1ccc2c(c1)O[C@@H]1OCCC[C@@H]1C2
InChIInChI=1S/C12H13BrO2/c13-10-4-3-8-6-9-2-1-5-14-12(9)15-11(8)7-10/h3-4,7,9,12H,1-2,5-6H2/t9-,12+/m1/s1
InChIKeyQYXXPFKHTQJLKB-SKDRFNHKSA-N
XLogP3.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
The IUPAC name of (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene (CID 42643497) is (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene.
What is the SMILES notation for (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
The canonical SMILES for (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene is Brc1ccc2c(c1)O[C@@H]1OCCC[C@@H]1C2.
What is the InChIKey of (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
The InChIKey is QYXXPFKHTQJLKB-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H13BrO2/c13-10-4-3-8-6-9-2-1-5-14-12(9)15-11(8)7-10/h3-4,7,9,12H,1-2,5-6H2/t9-,12+/m1/s1.
What are the key properties of (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
(4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene has a molecular weight of 269.14 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-8-bromo-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene is sourced from PubChem (CID 42643497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).