(4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one

C12H11BrO3 — CID 123453666

IUPAC(4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one
SMILESO=C1c2cc(Br)ccc2O[C@H]2CCOC[C@@H]12
InChIInChI=1S/C12H11BrO3/c13-7-1-2-10-8(5-7)12(14)9-6-15-4-3-11(9)16-10/h1-2,5,9,11H,3-4,6H2/t9-,11+/m1/s1
InChIKeyGJCJFGFXYGSTIE-KOLCDFICSA-N
MW283.12 g/mol
LogP2.43
Rot. Bonds

About (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one

(4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one (PubChem CID 123453666) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one.

Molecular Properties

Compound Name(4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one
PubChem CID123453666
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name(4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one
SMILESO=C1c2cc(Br)ccc2O[C@H]2CCOC[C@@H]12
InChIInChI=1S/C12H11BrO3/c13-7-1-2-10-8(5-7)12(14)9-6-15-4-3-11(9)16-10/h1-2,5,9,11H,3-4,6H2/t9-,11+/m1/s1
InChIKeyGJCJFGFXYGSTIE-KOLCDFICSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one?
The IUPAC name of (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one (CID 123453666) is (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one.
What is the SMILES notation for (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one?
The canonical SMILES for (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one is O=C1c2cc(Br)ccc2O[C@H]2CCOC[C@@H]12.
What is the InChIKey of (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one?
The InChIKey is GJCJFGFXYGSTIE-KOLCDFICSA-N. The full InChI is InChI=1S/C12H11BrO3/c13-7-1-2-10-8(5-7)12(14)9-6-15-4-3-11(9)16-10/h1-2,5,9,11H,3-4,6H2/t9-,11+/m1/s1.
What are the key properties of (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one?
(4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one has a molecular weight of 283.12 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one is sourced from PubChem (CID 123453666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).