5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid

C26H42O7 — CID 70516304

IUPAC5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid
SMILESCCCCCC/C=C/[C@H]1C(=O)C[C@H]2OC(OC)(C(CCCC(=O)O)OC3CCCCO3)C[C@@H]21
InChIInChI=1S/C26H42O7/c1-3-4-5-6-7-8-12-19-20-18-26(30-2,33-22(20)17-21(19)27)23(13-11-14-24(28)29)32-25-15-9-10-16-31-25/h8,12,19-20,22-23,25H,3-7,9-11,13-18H2,1-2H3,(H,28,29)/b12-8+/t19-,20-,22-,23?,25?,26?/m1/s1
InChIKeyBXQKNVKZSZKVEZ-YGBMWDLLSA-N
MW466.62 g/mol
LogP5.02
Rot. Bonds14

About 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid

5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid (PubChem CID 70516304) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid
PubChem CID70516304
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid
SMILESCCCCCC/C=C/[C@H]1C(=O)C[C@H]2OC(OC)(C(CCCC(=O)O)OC3CCCCO3)C[C@@H]21
InChIInChI=1S/C26H42O7/c1-3-4-5-6-7-8-12-19-20-18-26(30-2,33-22(20)17-21(19)27)23(13-11-14-24(28)29)32-25-15-9-10-16-31-25/h8,12,19-20,22-23,25H,3-7,9-11,13-18H2,1-2H3,(H,28,29)/b12-8+/t19-,20-,22-,23?,25?,26?/m1/s1
InChIKeyBXQKNVKZSZKVEZ-YGBMWDLLSA-N
XLogP5.02
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid?
The IUPAC name of 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid (CID 70516304) is 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid.
What is the SMILES notation for 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid?
The canonical SMILES for 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid is CCCCCC/C=C/[C@H]1C(=O)C[C@H]2OC(OC)(C(CCCC(=O)O)OC3CCCCO3)C[C@@H]21.
What is the InChIKey of 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid?
The InChIKey is BXQKNVKZSZKVEZ-YGBMWDLLSA-N. The full InChI is InChI=1S/C26H42O7/c1-3-4-5-6-7-8-12-19-20-18-26(30-2,33-22(20)17-21(19)27)23(13-11-14-24(28)29)32-25-15-9-10-16-31-25/h8,12,19-20,22-23,25H,3-7,9-11,13-18H2,1-2H3,(H,28,29)/b12-8+/t19-,20-,22-,23?,25?,26?/m1/s1.
What are the key properties of 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid?
5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid has a molecular weight of 466.62 g/mol, XLogP of 5.02, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid is sourced from PubChem (CID 70516304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).