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

C13H18O3 — CID 134972633

IUPACmethyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1=C(C(C)(C)C)O[C@@H]2C=CC[C@H]12
InChIInChI=1S/C13H18O3/c1-13(2,3)11-10(12(14)15-4)8-6-5-7-9(8)16-11/h5,7-9H,6H2,1-4H3/t8-,9+/m0/s1
InChIKeyFCYZDXAUAXEBBY-DTWKUNHWSA-N
MW222.28 g/mol
LogP2.43
Rot. Bonds1

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

methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (PubChem CID 134972633) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
PubChem CID134972633
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1=C(C(C)(C)C)O[C@@H]2C=CC[C@H]12
InChIInChI=1S/C13H18O3/c1-13(2,3)11-10(12(14)15-4)8-6-5-7-9(8)16-11/h5,7-9H,6H2,1-4H3/t8-,9+/m0/s1
InChIKeyFCYZDXAUAXEBBY-DTWKUNHWSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.43
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 (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (CID 134972633) is methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is COC(=O)C1=C(C(C)(C)C)O[C@@H]2C=CC[C@H]12.
What is the InChIKey of methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The InChIKey is FCYZDXAUAXEBBY-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)11-10(12(14)15-4)8-6-5-7-9(8)16-11/h5,7-9H,6H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aR)-2-tert-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 134972633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).