(3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C6H9BrO2 — CID 58101934

IUPAC(3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESBr[C@H]1CO[C@@H]2CCO[C@H]12
InChIInChI=1S/C6H9BrO2/c7-4-3-9-5-1-2-8-6(4)5/h4-6H,1-3H2/t4-,5+,6+/m0/s1
InChIKeyCXVMCEPBFVYLEI-KVQBGUIXSA-N
MW193.04 g/mol
LogP0.94
Rot. Bonds

About (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 58101934) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID58101934
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name(3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESBr[C@H]1CO[C@@H]2CCO[C@H]12
InChIInChI=1S/C6H9BrO2/c7-4-3-9-5-1-2-8-6(4)5/h4-6H,1-3H2/t4-,5+,6+/m0/s1
InChIKeyCXVMCEPBFVYLEI-KVQBGUIXSA-N
XLogP0.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 58101934) is (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is Br[C@H]1CO[C@@H]2CCO[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is CXVMCEPBFVYLEI-KVQBGUIXSA-N. The full InChI is InChI=1S/C6H9BrO2/c7-4-3-9-5-1-2-8-6(4)5/h4-6H,1-3H2/t4-,5+,6+/m0/s1.
What are the key properties of (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 193.04 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 58101934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).