(3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan

C7H11BrO — CID 45098667

IUPAC(3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESBr[C@H]1C[C@H]2CCO[C@H]2C1
InChIInChI=1S/C7H11BrO/c8-6-3-5-1-2-9-7(5)4-6/h5-7H,1-4H2/t5-,6+,7+/m1/s1
InChIKeyVHCXCDLVXQBXCQ-VQVTYTSYSA-N
MW191.07 g/mol
LogP1.95
Rot. Bonds

About (3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan

(3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (PubChem CID 45098667) has the molecular formula C7H11BrO and a molecular weight of 191.07 g/mol. Its IUPAC name is (3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.

Molecular Properties

Compound Name(3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
PubChem CID45098667
Molecular FormulaC7H11BrO
Molecular Weight191.07 g/mol
Exact Mass190.00
IUPAC Name(3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESBr[C@H]1C[C@H]2CCO[C@H]2C1
InChIInChI=1S/C7H11BrO/c8-6-3-5-1-2-9-7(5)4-6/h5-7H,1-4H2/t5-,6+,7+/m1/s1
InChIKeyVHCXCDLVXQBXCQ-VQVTYTSYSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.07
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The IUPAC name of (3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (CID 45098667) is (3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.
What is the SMILES notation for (3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The canonical SMILES for (3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is Br[C@H]1C[C@H]2CCO[C@H]2C1.
What is the InChIKey of (3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The InChIKey is VHCXCDLVXQBXCQ-VQVTYTSYSA-N. The full InChI is InChI=1S/C7H11BrO/c8-6-3-5-1-2-9-7(5)4-6/h5-7H,1-4H2/t5-,6+,7+/m1/s1.
What are the key properties of (3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
(3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan has a molecular weight of 191.07 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aS)-5-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is sourced from PubChem (CID 45098667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).