methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C27H36O9 — CID 5283219

IUPACmethyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCOC(=O)CC[C@H](/C=C\C=C1\C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H36O9/c1-20(28)34-19-10-8-6-5-7-9-17-27(36-22(3)30)18-16-25(31)24(27)13-11-12-23(35-21(2)29)14-15-26(32)33-4/h7,9,11-13,16,18,23H,5-6,8,10,14-15,17,19H2,1-4H3/b9-7-,12-11-,24-13-/t23-,27-/m0/s1
InChIKeyLHIPZWGSDUHLAW-GLZYZVBFSA-N
MW504.58 g/mol
LogP3.86
Rot. Bonds15

About methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 5283219) has the molecular formula C27H36O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID5283219
Molecular FormulaC27H36O9
Molecular Weight504.58 g/mol
Exact Mass504.24
IUPAC Namemethyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCOC(=O)CC[C@H](/C=C\C=C1\C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H36O9/c1-20(28)34-19-10-8-6-5-7-9-17-27(36-22(3)30)18-16-25(31)24(27)13-11-12-23(35-21(2)29)14-15-26(32)33-4/h7,9,11-13,16,18,23H,5-6,8,10,14-15,17,19H2,1-4H3/b9-7-,12-11-,24-13-/t23-,27-/m0/s1
InChIKeyLHIPZWGSDUHLAW-GLZYZVBFSA-N
XLogP3.86
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.86
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 5283219) is methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is COC(=O)CC[C@H](/C=C\C=C1\C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is LHIPZWGSDUHLAW-GLZYZVBFSA-N. The full InChI is InChI=1S/C27H36O9/c1-20(28)34-19-10-8-6-5-7-9-17-27(36-22(3)30)18-16-25(31)24(27)13-11-12-23(35-21(2)29)14-15-26(32)33-4/h7,9,11-13,16,18,23H,5-6,8,10,14-15,17,19H2,1-4H3/b9-7-,12-11-,24-13-/t23-,27-/m0/s1.
What are the key properties of methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 504.58 g/mol, XLogP of 3.86, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 5283219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).