methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

C22H34O6 — CID 70525950

IUPACmethyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(=O)C[C@@H]2[C@@H]1C=CCCCCCCOC1CCCCO1
InChIInChI=1S/C22H34O6/c1-25-22(24)18-14-19-17(15-20(23)28-19)16(18)10-6-4-2-3-5-8-12-26-21-11-7-9-13-27-21/h6,10,16-19,21H,2-5,7-9,11-15H2,1H3/t16-,17+,18-,19+,21?/m0/s1
InChIKeyMGUZFLXXXIQKMR-DGASXKFOSA-N
MW394.51 g/mol
LogP3.78
Rot. Bonds10

About methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (PubChem CID 70525950) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
PubChem CID70525950
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Namemethyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(=O)C[C@@H]2[C@@H]1C=CCCCCCCOC1CCCCO1
InChIInChI=1S/C22H34O6/c1-25-22(24)18-14-19-17(15-20(23)28-19)16(18)10-6-4-2-3-5-8-12-26-21-11-7-9-13-27-21/h6,10,16-19,21H,2-5,7-9,11-15H2,1H3/t16-,17+,18-,19+,21?/m0/s1
InChIKeyMGUZFLXXXIQKMR-DGASXKFOSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (CID 70525950) is methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is COC(=O)[C@H]1C[C@H]2OC(=O)C[C@@H]2[C@@H]1C=CCCCCCCOC1CCCCO1.
What is the InChIKey of methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The InChIKey is MGUZFLXXXIQKMR-DGASXKFOSA-N. The full InChI is InChI=1S/C22H34O6/c1-25-22(24)18-14-19-17(15-20(23)28-19)16(18)10-6-4-2-3-5-8-12-26-21-11-7-9-13-27-21/h6,10,16-19,21H,2-5,7-9,11-15H2,1H3/t16-,17+,18-,19+,21?/m0/s1.
What are the key properties of methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 70525950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).