diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate

C30H46O9 — CID 10347532

IUPACdiethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@H]1C(C(=O)OCC)C(=O)OCC)OC(C)=O
InChIInChI=1S/C30H46O9/c1-6-9-12-15-22(39-21(4)31)18-19-23-24(16-13-10-11-14-17-27(33)36-5)26(32)20-25(23)28(29(34)37-7-2)30(35)38-8-3/h10,13,18-19,22-25,28H,6-9,11-12,14-17,20H2,1-5H3/b13-10-,19-18+/t22-,23+,24+,25+/m0/s1
InChIKeyPUKQLZDTEOLJON-HTQUSSSASA-N
MW550.69 g/mol
LogP4.91
Rot. Bonds18

About diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate

diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate (PubChem CID 10347532) has the molecular formula C30H46O9 and a molecular weight of 550.69 g/mol. Its IUPAC name is diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate
PubChem CID10347532
Molecular FormulaC30H46O9
Molecular Weight550.69 g/mol
Exact Mass550.31
IUPAC Namediethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@H]1C(C(=O)OCC)C(=O)OCC)OC(C)=O
InChIInChI=1S/C30H46O9/c1-6-9-12-15-22(39-21(4)31)18-19-23-24(16-13-10-11-14-17-27(33)36-5)26(32)20-25(23)28(29(34)37-7-2)30(35)38-8-3/h10,13,18-19,22-25,28H,6-9,11-12,14-17,20H2,1-5H3/b13-10-,19-18+/t22-,23+,24+,25+/m0/s1
InChIKeyPUKQLZDTEOLJON-HTQUSSSASA-N
XLogP4.91
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Related Compounds

methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate
CID 10483325
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl 7-[3,5-diacetyloxy-2-(3-acetyloxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 628789
methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 177448080
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 159889572
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67313123
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
CID 157003556
[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate
CID 70566790

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate (CID 10347532) is diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@H]1C(C(=O)OCC)C(=O)OCC)OC(C)=O.
What is the InChIKey of diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate?
The InChIKey is PUKQLZDTEOLJON-HTQUSSSASA-N. The full InChI is InChI=1S/C30H46O9/c1-6-9-12-15-22(39-21(4)31)18-19-23-24(16-13-10-11-14-17-27(33)36-5)26(32)20-25(23)28(29(34)37-7-2)30(35)38-8-3/h10,13,18-19,22-25,28H,6-9,11-12,14-17,20H2,1-5H3/b13-10-,19-18+/t22-,23+,24+,25+/m0/s1.
What are the key properties of diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate?
diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate has a molecular weight of 550.69 g/mol, XLogP of 4.91, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate is sourced from PubChem (CID 10347532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).