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

C8H13BrO — CID 102368951

IUPAC(3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESBrCC1C[C@@H]2CCC[C@H]2O1
InChIInChI=1S/C8H13BrO/c9-5-7-4-6-2-1-3-8(6)10-7/h6-8H,1-5H2/t6-,7?,8+/m0/s1
InChIKeyYAIKXDZAJDPVJC-YPVSKDHRSA-N
MW205.09 g/mol
LogP2.34
Rot. Bonds1

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

(3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (PubChem CID 102368951) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is (3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.

Molecular Properties

Compound Name(3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
PubChem CID102368951
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name(3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESBrCC1C[C@@H]2CCC[C@H]2O1
InChIInChI=1S/C8H13BrO/c9-5-7-4-6-2-1-3-8(6)10-7/h6-8H,1-5H2/t6-,7?,8+/m0/s1
InChIKeyYAIKXDZAJDPVJC-YPVSKDHRSA-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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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The IUPAC name of (3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (CID 102368951) is (3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.
What is the SMILES notation for (3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The canonical SMILES for (3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is BrCC1C[C@@H]2CCC[C@H]2O1.
What is the InChIKey of (3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The InChIKey is YAIKXDZAJDPVJC-YPVSKDHRSA-N. The full InChI is InChI=1S/C8H13BrO/c9-5-7-4-6-2-1-3-8(6)10-7/h6-8H,1-5H2/t6-,7?,8+/m0/s1.
What are the key properties of (3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
(3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[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 (3aS,6aR)-2-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is sourced from PubChem (CID 102368951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).