methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate

C12H18O4 — CID 102294597

IUPACmethyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(C)C(C)(C)OC2=O
InChIInChI=1S/C12H18O4/c1-10(2)11(3)6-5-7-12(11,8(13)15-4)9(14)16-10/h5-7H2,1-4H3/t11-,12-/m0/s1
InChIKeyQWWYYAJDHKDINY-RYUDHWBXSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds1

About methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate

methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate (PubChem CID 102294597) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate
PubChem CID102294597
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(C)C(C)(C)OC2=O
InChIInChI=1S/C12H18O4/c1-10(2)11(3)6-5-7-12(11,8(13)15-4)9(14)16-10/h5-7H2,1-4H3/t11-,12-/m0/s1
InChIKeyQWWYYAJDHKDINY-RYUDHWBXSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate?
The IUPAC name of methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate (CID 102294597) is methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate is COC(=O)[C@]12CCC[C@@]1(C)C(C)(C)OC2=O.
What is the InChIKey of methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate?
The InChIKey is QWWYYAJDHKDINY-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O4/c1-10(2)11(3)6-5-7-12(11,8(13)15-4)9(14)16-10/h5-7H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate?
methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate is sourced from PubChem (CID 102294597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).