(2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan

C11H19IO — CID 15642881

IUPAC(2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESCCCC[C@@H]1O[C@H]2CCC[C@@H]2[C@H]1I
InChIInChI=1S/C11H19IO/c1-2-3-6-10-11(12)8-5-4-7-9(8)13-10/h8-11H,2-7H2,1H3/t8-,9-,10-,11+/m0/s1
InChIKeyILWHJOGNJYPXKC-XWLWVQCSSA-N
MW294.18 g/mol
LogP3.55
Rot. Bonds3

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

(2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (PubChem CID 15642881) has the molecular formula C11H19IO and a molecular weight of 294.18 g/mol. Its IUPAC name is (2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.

Molecular Properties

Compound Name(2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
PubChem CID15642881
Molecular FormulaC11H19IO
Molecular Weight294.18 g/mol
Exact Mass294.05
IUPAC Name(2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESCCCC[C@@H]1O[C@H]2CCC[C@@H]2[C@H]1I
InChIInChI=1S/C11H19IO/c1-2-3-6-10-11(12)8-5-4-7-9(8)13-10/h8-11H,2-7H2,1H3/t8-,9-,10-,11+/m0/s1
InChIKeyILWHJOGNJYPXKC-XWLWVQCSSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The IUPAC name of (2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (CID 15642881) is (2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.
What is the SMILES notation for (2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The canonical SMILES for (2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is CCCC[C@@H]1O[C@H]2CCC[C@@H]2[C@H]1I.
What is the InChIKey of (2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The InChIKey is ILWHJOGNJYPXKC-XWLWVQCSSA-N. The full InChI is InChI=1S/C11H19IO/c1-2-3-6-10-11(12)8-5-4-7-9(8)13-10/h8-11H,2-7H2,1H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
(2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan has a molecular weight of 294.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,6aS)-2-butyl-3-iodo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is sourced from PubChem (CID 15642881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).