cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate

C26H44O6 — CID 70628704

IUPACcis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
SMILESCCCCCC(O)C=C[C@H]1CCC(=O)[C@]1(CC(C)CCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H44O6/c1-5-8-9-13-22(27)17-15-21-16-18-23(28)26(21,25(30)32-7-3)19-20(4)12-10-11-14-24(29)31-6-2/h15,17,20-22,27H,5-14,16,18-19H2,1-4H3/t20?,21-,22?,26+/m0/s1
InChIKeyVDICURNUNIVKGK-LMBUJBDKSA-N
MW452.63 g/mol
LogP5.16
Rot. Bonds16

About cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate

cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate (PubChem CID 70628704) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
PubChem CID70628704
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Namecis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
SMILESCCCCCC(O)C=C[C@H]1CCC(=O)[C@]1(CC(C)CCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H44O6/c1-5-8-9-13-22(27)17-15-21-16-18-23(28)26(21,25(30)32-7-3)19-20(4)12-10-11-14-24(29)31-6-2/h15,17,20-22,27H,5-14,16,18-19H2,1-4H3/t20?,21-,22?,26+/m0/s1
InChIKeyVDICURNUNIVKGK-LMBUJBDKSA-N
XLogP5.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate (CID 70628704) is cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate is CCCCCC(O)C=C[C@H]1CCC(=O)[C@]1(CC(C)CCCCC(=O)OCC)C(=O)OCC.
What is the InChIKey of cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate?
The InChIKey is VDICURNUNIVKGK-LMBUJBDKSA-N. The full InChI is InChI=1S/C26H44O6/c1-5-8-9-13-22(27)17-15-21-16-18-23(28)26(21,25(30)32-7-3)19-20(4)12-10-11-14-24(29)31-6-2/h15,17,20-22,27H,5-14,16,18-19H2,1-4H3/t20?,21-,22?,26+/m0/s1.
What are the key properties of cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate?
cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate has a molecular weight of 452.63 g/mol, XLogP of 5.16, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 70628704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).