methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C12H18O4 — CID 134859029

IUPACmethyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CCC[C@@H]1[C@@H](C(C)C)OC2=O
InChIInChI=1S/C12H18O4/c1-7(2)9-8-5-4-6-12(8,10(13)15-3)11(14)16-9/h7-9H,4-6H2,1-3H3/t8-,9-,12-/m1/s1
InChIKeyAOHCSEQVZIHGLL-KBVBSXBZSA-N
MW226.27 g/mol
LogP1.53
Rot. Bonds2

About methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 134859029) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID134859029
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CCC[C@@H]1[C@@H](C(C)C)OC2=O
InChIInChI=1S/C12H18O4/c1-7(2)9-8-5-4-6-12(8,10(13)15-3)11(14)16-9/h7-9H,4-6H2,1-3H3/t8-,9-,12-/m1/s1
InChIKeyAOHCSEQVZIHGLL-KBVBSXBZSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.53
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 (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 134859029) is methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is COC(=O)[C@@]12CCC[C@@H]1[C@@H](C(C)C)OC2=O.
What is the InChIKey of methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is AOHCSEQVZIHGLL-KBVBSXBZSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(2)9-8-5-4-6-12(8,10(13)15-3)11(14)16-9/h7-9H,4-6H2,1-3H3/t8-,9-,12-/m1/s1.
What are the key properties of methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,6aS)-3-oxo-1-propan-2-yl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 134859029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).