methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

C13H18O3 — CID 134900064

IUPACmethyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCCCCC1=C(C(=O)OC)[C@@H]2CC=C[C@@H]2O1
InChIInChI=1S/C13H18O3/c1-3-4-7-11-12(13(14)15-2)9-6-5-8-10(9)16-11/h5,8-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyHLAQXDGTKPBTBK-ZJUUUORDSA-N
MW222.28 g/mol
LogP2.58
Rot. Bonds4

About methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (PubChem CID 134900064) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
PubChem CID134900064
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCCCCC1=C(C(=O)OC)[C@@H]2CC=C[C@@H]2O1
InChIInChI=1S/C13H18O3/c1-3-4-7-11-12(13(14)15-2)9-6-5-8-10(9)16-11/h5,8-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyHLAQXDGTKPBTBK-ZJUUUORDSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (CID 134900064) is methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is CCCCC1=C(C(=O)OC)[C@@H]2CC=C[C@@H]2O1.
What is the InChIKey of methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The InChIKey is HLAQXDGTKPBTBK-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-7-11-12(13(14)15-2)9-6-5-8-10(9)16-11/h5,8-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 134900064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).