(3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C7H7BrO2 — CID 15316596

IUPAC(3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2C=CC[C@H]2[C@@H]1Br
InChIInChI=1S/C7H7BrO2/c8-6-4-2-1-3-5(4)10-7(6)9/h1,3-6H,2H2/t4-,5+,6+/m1/s1
InChIKeyGSYTWSCJCDFRJG-SRQIZXRXSA-N
MW203.03 g/mol
LogP1.25
Rot. Bonds

About (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

(3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 15316596) has the molecular formula C7H7BrO2 and a molecular weight of 203.03 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID15316596
Molecular FormulaC7H7BrO2
Molecular Weight203.03 g/mol
Exact Mass201.96
IUPAC Name(3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2C=CC[C@H]2[C@@H]1Br
InChIInChI=1S/C7H7BrO2/c8-6-4-2-1-3-5(4)10-7(6)9/h1,3-6H,2H2/t4-,5+,6+/m1/s1
InChIKeyGSYTWSCJCDFRJG-SRQIZXRXSA-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 (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ctk1B5122
CID 11126247
3,3a,4,6a-Tetrahydro-2H-cyclopenta[b]furan-2-one
CID 556356
(3aR,6aS)-3,3a,6,6a-Tetrahydro-2H-1-oxapentalen-2-one
CID 11400761
(3aS,4S,6aS)-4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 130884936
(3aR,6aS)-6-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 22815899
(3S,3aS,6aR)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 10774495
(3aR,4R,6aR)-4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11788922
4-Bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 12587104
(4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one
CID 45104458
(3R,3aS,6aR)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 102424575
3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one
CID 130020420
(4S)-4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 130730243

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 15316596) is (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is O=C1O[C@H]2C=CC[C@H]2[C@@H]1Br.
What is the InChIKey of (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is GSYTWSCJCDFRJG-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H7BrO2/c8-6-4-2-1-3-5(4)10-7(6)9/h1,3-6H,2H2/t4-,5+,6+/m1/s1.
What are the key properties of (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
(3S,3aR,6aS)-3-bromo-3,3a,4,6a-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 (3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 15316596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).