(3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

C11H19BrO2 — CID 134970144

IUPAC(3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
SMILESCC(C)C[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2CBr
InChIInChI=1S/C11H19BrO2/c1-7(2)3-10-8-5-14-11(4-12)9(8)6-13-10/h7-11H,3-6H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyHMODURJVTOFRDS-UKKRHICBSA-N
MW263.17 g/mol
LogP2.46
Rot. Bonds3

About (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

(3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan (PubChem CID 134970144) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan.

Molecular Properties

Compound Name(3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
PubChem CID134970144
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name(3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
SMILESCC(C)C[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2CBr
InChIInChI=1S/C11H19BrO2/c1-7(2)3-10-8-5-14-11(4-12)9(8)6-13-10/h7-11H,3-6H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyHMODURJVTOFRDS-UKKRHICBSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.46
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 (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan?
The IUPAC name of (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan (CID 134970144) is (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan.
What is the SMILES notation for (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan?
The canonical SMILES for (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan is CC(C)C[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2CBr.
What is the InChIKey of (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan?
The InChIKey is HMODURJVTOFRDS-UKKRHICBSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-7(2)3-10-8-5-14-11(4-12)9(8)6-13-10/h7-11H,3-6H2,1-2H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan?
(3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan has a molecular weight of 263.17 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aR)-6-(bromomethyl)-3-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan is sourced from PubChem (CID 134970144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).