methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

C15H16O6 — CID 5317353

IUPACmethyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCCC1=C[C@@]2(C=C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@@H]32)OC1=O
InChIInChI=1S/C15H16O6/c1-3-8-6-15(21-12(8)16)5-4-9-10(13(17)19-2)7-20-14(18)11(9)15/h4-7,9,11,14,18H,3H2,1-2H3/t9-,11-,14-,15-/m1/s1
InChIKeyIPOOVYQKBQYNQY-NZQZLILVSA-N
MW292.29 g/mol
LogP0.83
Rot. Bonds2

About methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (PubChem CID 5317353) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID5317353
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Namemethyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCCC1=C[C@@]2(C=C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@@H]32)OC1=O
InChIInChI=1S/C15H16O6/c1-3-8-6-15(21-12(8)16)5-4-9-10(13(17)19-2)7-20-14(18)11(9)15/h4-7,9,11,14,18H,3H2,1-2H3/t9-,11-,14-,15-/m1/s1
InChIKeyIPOOVYQKBQYNQY-NZQZLILVSA-N
XLogP0.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (CID 5317353) is methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is CCC1=C[C@@]2(C=C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@@H]32)OC1=O.
What is the InChIKey of methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The InChIKey is IPOOVYQKBQYNQY-NZQZLILVSA-N. The full InChI is InChI=1S/C15H16O6/c1-3-8-6-15(21-12(8)16)5-4-9-10(13(17)19-2)7-20-14(18)11(9)15/h4-7,9,11,14,18H,3H2,1-2H3/t9-,11-,14-,15-/m1/s1.
What are the key properties of methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7R,7aS)-4'-ethyl-1-hydroxy-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is sourced from PubChem (CID 5317353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).