methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

C17H26O5 — CID 70598259

IUPACmethyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCOC(=O)[C@H]1CC2OC(=O)CC2[C@@H]1/C=C/CCCCCCO
InChIInChI=1S/C17H26O5/c1-21-17(20)14-10-15-13(11-16(19)22-15)12(14)8-6-4-2-3-5-7-9-18/h6,8,12-15,18H,2-5,7,9-11H2,1H3/b8-6+/t12-,13?,14-,15?/m0/s1
InChIKeyZVRMDWHLVMQGTK-MESQRRCYSA-N
MW310.39 g/mol
LogP2.23
Rot. Bonds8

About methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (PubChem CID 70598259) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
PubChem CID70598259
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCOC(=O)[C@H]1CC2OC(=O)CC2[C@@H]1/C=C/CCCCCCO
InChIInChI=1S/C17H26O5/c1-21-17(20)14-10-15-13(11-16(19)22-15)12(14)8-6-4-2-3-5-7-9-18/h6,8,12-15,18H,2-5,7,9-11H2,1H3/b8-6+/t12-,13?,14-,15?/m0/s1
InChIKeyZVRMDWHLVMQGTK-MESQRRCYSA-N
XLogP2.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (CID 70598259) is methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is COC(=O)[C@H]1CC2OC(=O)CC2[C@@H]1/C=C/CCCCCCO.
What is the InChIKey of methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The InChIKey is ZVRMDWHLVMQGTK-MESQRRCYSA-N. The full InChI is InChI=1S/C17H26O5/c1-21-17(20)14-10-15-13(11-16(19)22-15)12(14)8-6-4-2-3-5-7-9-18/h6,8,12-15,18H,2-5,7,9-11H2,1H3/b8-6+/t12-,13?,14-,15?/m0/s1.
What are the key properties of methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 70598259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).