(5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate

C25H26O10 — CID 159112103

IUPAC(5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate
SMILESCC(=O)c1ccc(COC(=O)[C@@H]2CCC(=O)C2)o1.O=Cc1ccc(COC(=O)[C@H]2CCC(=O)C2)o1
InChIInChI=1S/C13H14O5.C12H12O5/c1-8(14)12-5-4-11(18-12)7-17-13(16)9-2-3-10(15)6-9;13-6-10-3-4-11(17-10)7-16-12(15)8-1-2-9(14)5-8/h4-5,9H,2-3,6-7H2,1H3;3-4,6,8H,1-2,5,7H2/t9-;8-/m10/s1
InChIKeyKEPYOBYQLYJRLP-PTABJZQOSA-N
MW486.47 g/mol
LogP3.40
Rot. Bonds8

About (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate

(5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate (PubChem CID 159112103) has the molecular formula C25H26O10 and a molecular weight of 486.47 g/mol. Its IUPAC name is (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Name(5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate
PubChem CID159112103
Molecular FormulaC25H26O10
Molecular Weight486.47 g/mol
Exact Mass486.15
IUPAC Name(5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate
SMILESCC(=O)c1ccc(COC(=O)[C@@H]2CCC(=O)C2)o1.O=Cc1ccc(COC(=O)[C@H]2CCC(=O)C2)o1
InChIInChI=1S/C13H14O5.C12H12O5/c1-8(14)12-5-4-11(18-12)7-17-13(16)9-2-3-10(15)6-9;13-6-10-3-4-11(17-10)7-16-12(15)8-1-2-9(14)5-8/h4-5,9H,2-3,6-7H2,1H3;3-4,6,8H,1-2,5,7H2/t9-;8-/m10/s1
InChIKeyKEPYOBYQLYJRLP-PTABJZQOSA-N
XLogP3.40
TPSA147.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate
CID 175563077
(5-formylfuran-2-yl)methyl acetate;[5-(hydroxymethyl)oxolan-2-yl]methyl acetate;molecular hydrogen
CID 158130539
sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate
CID 160658060
(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen
CID 145448996
5-(cyclobutyloxymethyl)furan-2-carbohydrazide
CID 63568578
5-(cyclopentanecarbonyl)furan-2-carbaldehyde
CID 84719862
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
(5-formylfuran-2-yl)methyl pyridine-4-carboxylate
CID 126696505
5-(oxetan-3-yloxymethyl)furan-2-carbaldehyde
CID 102607069
[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164666
5-[(3-methylcyclohexyl)oxymethyl]furan-2-carbohydrazide
CID 55213213
1-[5-[cyclohexyl(ethyl)amino]furan-2-yl]ethanone
CID 104651513

Frequently Asked Questions

What is the IUPAC name of (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate?
The IUPAC name of (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate (CID 159112103) is (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate is CC(=O)c1ccc(COC(=O)[C@@H]2CCC(=O)C2)o1.O=Cc1ccc(COC(=O)[C@H]2CCC(=O)C2)o1.
What is the InChIKey of (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate?
The InChIKey is KEPYOBYQLYJRLP-PTABJZQOSA-N. The full InChI is InChI=1S/C13H14O5.C12H12O5/c1-8(14)12-5-4-11(18-12)7-17-13(16)9-2-3-10(15)6-9;13-6-10-3-4-11(17-10)7-16-12(15)8-1-2-9(14)5-8/h4-5,9H,2-3,6-7H2,1H3;3-4,6,8H,1-2,5,7H2/t9-;8-/m10/s1.
What are the key properties of (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate?
(5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate has a molecular weight of 486.47 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 159112103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).