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

C16H18O5 — CID 135068541

IUPACmethyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](c1ccc(OC)cc1)OC2=O
InChIInChI=1S/C16H18O5/c1-19-11-7-5-10(6-8-11)13-12-4-3-9-16(12,14(17)20-2)15(18)21-13/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-,16-/m0/s1
InChIKeyZVODBJAHLJEXDW-XEZPLFJOSA-N
MW290.32 g/mol
LogP2.25
Rot. Bonds3

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

methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 135068541) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID135068541
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namemethyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](c1ccc(OC)cc1)OC2=O
InChIInChI=1S/C16H18O5/c1-19-11-7-5-10(6-8-11)13-12-4-3-9-16(12,14(17)20-2)15(18)21-13/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-,16-/m0/s1
InChIKeyZVODBJAHLJEXDW-XEZPLFJOSA-N
XLogP2.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 135068541) is methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is COC(=O)[C@]12CCC[C@H]1[C@H](c1ccc(OC)cc1)OC2=O.
What is the InChIKey of methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is ZVODBJAHLJEXDW-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H18O5/c1-19-11-7-5-10(6-8-11)13-12-4-3-9-16(12,14(17)20-2)15(18)21-13/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-,16-/m0/s1.
What are the key properties of methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 135068541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).