methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate

C16H22O6 — CID 134917868

IUPACmethyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
SMILESC=C[C@@H]1[C@H]2C(C(=O)OC)C(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C16H22O6/c1-3-9-10(21-12-6-4-5-7-20-12)8-11-13(9)14(15(17)19-2)16(18)22-11/h3,9-14H,1,4-8H2,2H3/t9-,10+,11-,12?,13+,14?/m0/s1
InChIKeyPCRUZONGEJRLHN-ZCENKTDUSA-N
MW310.35 g/mol
LogP1.43
Rot. Bonds4

About methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate

methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate (PubChem CID 134917868) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
PubChem CID134917868
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namemethyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
SMILESC=C[C@@H]1[C@H]2C(C(=O)OC)C(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C16H22O6/c1-3-9-10(21-12-6-4-5-7-20-12)8-11-13(9)14(15(17)19-2)16(18)22-11/h3,9-14H,1,4-8H2,2H3/t9-,10+,11-,12?,13+,14?/m0/s1
InChIKeyPCRUZONGEJRLHN-ZCENKTDUSA-N
XLogP1.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate (CID 134917868) is methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate is C=C[C@@H]1[C@H]2C(C(=O)OC)C(=O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?
The InChIKey is PCRUZONGEJRLHN-ZCENKTDUSA-N. The full InChI is InChI=1S/C16H22O6/c1-3-9-10(21-12-6-4-5-7-20-12)8-11-13(9)14(15(17)19-2)16(18)22-11/h3,9-14H,1,4-8H2,2H3/t9-,10+,11-,12?,13+,14?/m0/s1.
What are the key properties of methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?
methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 134917868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).