(3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione

C7H6Br2O4 — CID 10781512

IUPAC(3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione
SMILESC[C@@]12OC(=O)C[C@@H]1OC(=O)C2(Br)Br
InChIInChI=1S/C7H6Br2O4/c1-6-3(2-4(10)13-6)12-5(11)7(6,8)9/h3H,2H2,1H3/t3-,6+/m0/s1
InChIKeyPNQOLJPSOQGHIP-BBIVZNJYSA-N
MW313.93 g/mol
LogP1.10
Rot. Bonds

About (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione

(3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione (PubChem CID 10781512) has the molecular formula C7H6Br2O4 and a molecular weight of 313.93 g/mol. Its IUPAC name is (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione.

Molecular Properties

Compound Name(3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione
PubChem CID10781512
Molecular FormulaC7H6Br2O4
Molecular Weight313.93 g/mol
Exact Mass311.86
IUPAC Name(3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione
SMILESC[C@@]12OC(=O)C[C@@H]1OC(=O)C2(Br)Br
InChIInChI=1S/C7H6Br2O4/c1-6-3(2-4(10)13-6)12-5(11)7(6,8)9/h3H,2H2,1H3/t3-,6+/m0/s1
InChIKeyPNQOLJPSOQGHIP-BBIVZNJYSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.93
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione?
The IUPAC name of (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione (CID 10781512) is (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione.
What is the SMILES notation for (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione?
The canonical SMILES for (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione is C[C@@]12OC(=O)C[C@@H]1OC(=O)C2(Br)Br.
What is the InChIKey of (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione?
The InChIKey is PNQOLJPSOQGHIP-BBIVZNJYSA-N. The full InChI is InChI=1S/C7H6Br2O4/c1-6-3(2-4(10)13-6)12-5(11)7(6,8)9/h3H,2H2,1H3/t3-,6+/m0/s1.
What are the key properties of (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione?
(3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione has a molecular weight of 313.93 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-6,6-dibromo-6a-methyl-3,3a-dihydrofuro[3,2-b]furan-2,5-dione is sourced from PubChem (CID 10781512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).