(3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one

C7H7BrO2 — CID 11356151

IUPAC(3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2C=C[C@@H](Br)[C@@H]2O1
InChIInChI=1S/C7H7BrO2/c8-5-2-1-4-3-6(9)10-7(4)5/h1-2,4-5,7H,3H2/t4-,5+,7+/m0/s1
InChIKeyTXALTMZKCCEFRK-HBPOCXIASA-N
MW203.03 g/mol
LogP1.25
Rot. Bonds

About (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one

(3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 11356151) has the molecular formula C7H7BrO2 and a molecular weight of 203.03 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID11356151
Molecular FormulaC7H7BrO2
Molecular Weight203.03 g/mol
Exact Mass201.96
IUPAC Name(3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2C=C[C@@H](Br)[C@@H]2O1
InChIInChI=1S/C7H7BrO2/c8-5-2-1-4-3-6(9)10-7(4)5/h1-2,4-5,7H,3H2/t4-,5+,7+/m0/s1
InChIKeyTXALTMZKCCEFRK-HBPOCXIASA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aR,6aS)-3,3a,6,6a-tetrahydro-2H-cyclopenta(b)furan-2-one
CID 643405
3,3a,6,6a-Tetrahydro-2H-cyclopenta(b)furan-2-one
CID 11073412
2H-Cyclopenta[b]furan-2-one, 3,3a,6,6a-tetrahydro-
CID 4582877
(3aS,6S,6aS)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11298633
(3As,4s,6ar)-4-(bromomethyl)-3,3a,4,6a-tetra-hydro-1h-cyclopenta[c]furan-1-one
CID 129750097
(3aS,4S,6aS)-4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 130884936
(3aS,6R,6aS)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 54338203
(3aR)-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 59317245
(3aR,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 70507883
(3aS)-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 90180471
(6aS)-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 132093619
(6aR)-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 163949494

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one (CID 11356151) is (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2C=C[C@@H](Br)[C@@H]2O1.
What is the InChIKey of (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is TXALTMZKCCEFRK-HBPOCXIASA-N. The full InChI is InChI=1S/C7H7BrO2/c8-5-2-1-4-3-6(9)10-7(4)5/h1-2,4-5,7H,3H2/t4-,5+,7+/m0/s1.
What are the key properties of (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 203.03 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11356151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).