(3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan

C8H13BrO — CID 125455786

IUPAC(3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan
SMILESBrC[C@@]12CCC[C@@H]1OCC2
InChIInChI=1S/C8H13BrO/c9-6-8-3-1-2-7(8)10-5-4-8/h7H,1-6H2/t7-,8-/m0/s1
InChIKeyDMSVBJULIPFSJF-YUMQZZPRSA-N
MW205.09 g/mol
LogP2.34
Rot. Bonds1

About (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan

(3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan (PubChem CID 125455786) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan.

Molecular Properties

Compound Name(3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan
PubChem CID125455786
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name(3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan
SMILESBrC[C@@]12CCC[C@@H]1OCC2
InChIInChI=1S/C8H13BrO/c9-6-8-3-1-2-7(8)10-5-4-8/h7H,1-6H2/t7-,8-/m0/s1
InChIKeyDMSVBJULIPFSJF-YUMQZZPRSA-N
XLogP2.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-ylmethanamine
CID 126827532
2-(bromomethyl)-2-(oxolan-2-yl)oxolane
CID 165443348
2-[1-(chloromethyl)cyclobutyl]oxane
CID 165443357
methyl 2-[[(3aR,6aR)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methylamino]acetate
CID 165450852
[4-(oxolan-2-yl)oxan-4-yl]methanamine
CID 165486804
3a-tert-butyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan
CID 167376284
ethane;(1R,5S)-5-methyl-2-oxabicyclo[3.1.0]hexane
CID 155748871
1-[[(3aR,6aR)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-3-[3-(methanesulfonamido)cyclobutyl]-1-methylurea
CID 138010322
N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-3-(furan-2-yl)propanamide
CID 164632647
[(1R,3R)-3-[(6aR)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-2,2-dimethylcyclopropyl]methanamine
CID 178197076
3-(bromomethyl)-3-cyclopentyl-2-cyclopropyloxolane
CID 104510773
1-(oxan-2-yl)cyclopropan-1-ol
CID 54404305

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan?
The IUPAC name of (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan (CID 125455786) is (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan.
What is the SMILES notation for (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan?
The canonical SMILES for (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan is BrC[C@@]12CCC[C@@H]1OCC2.
What is the InChIKey of (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan?
The InChIKey is DMSVBJULIPFSJF-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H13BrO/c9-6-8-3-1-2-7(8)10-5-4-8/h7H,1-6H2/t7-,8-/m0/s1.
What are the key properties of (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan?
(3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan has a molecular weight of 205.09 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-(bromomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan is sourced from PubChem (CID 125455786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).