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

C25H34O8 — CID 162868892

IUPACmethyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCC[C@@H](O)/C=C\C[C@]1(OC(C)=O)C=CC(=O)C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H34O8/c1-5-6-9-20(28)10-8-16-25(33-19(3)27)17-15-23(29)22(25)12-7-11-21(32-18(2)26)13-14-24(30)31-4/h7-8,10-12,15,17,20-21,28H,5-6,9,13-14,16H2,1-4H3/b10-8-,11-7+,22-12?/t20-,21+,25+/m1/s1
InChIKeyCFDOZWZSBVKMSW-ZDMPKVRZSA-N
MW462.54 g/mol
LogP3.29
Rot. Bonds13

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

methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 162868892) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID162868892
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Namemethyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCC[C@@H](O)/C=C\C[C@]1(OC(C)=O)C=CC(=O)C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H34O8/c1-5-6-9-20(28)10-8-16-25(33-19(3)27)17-15-23(29)22(25)12-7-11-21(32-18(2)26)13-14-24(30)31-4/h7-8,10-12,15,17,20-21,28H,5-6,9,13-14,16H2,1-4H3/b10-8-,11-7+,22-12?/t20-,21+,25+/m1/s1
InChIKeyCFDOZWZSBVKMSW-ZDMPKVRZSA-N
XLogP3.29
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

methyl (E,4R,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
CID 14238309
methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
CID 162917522
methyl (E,7Z)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10249698
methyl (E,4R)-4-acetyloxy-6-[(1R,2R,3S,4S,7R)-7-acetyloxy-3-butyl-5-methyl-10-oxo-2-tricyclo[5.3.0.01,4]deca-5,8-dienyl]hex-5-enoate
CID 155929898
methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162979421
methyl (E)-7-[(2R)-2-acetyloxy-4-iodo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162965876
methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 11270176
methyl (E,7Z)-7-[2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833118
methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833114
(4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 14540316
methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
CID 59063224
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 162868892) is methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCC[C@@H](O)/C=C\C[C@]1(OC(C)=O)C=CC(=O)C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is CFDOZWZSBVKMSW-ZDMPKVRZSA-N. The full InChI is InChI=1S/C25H34O8/c1-5-6-9-20(28)10-8-16-25(33-19(3)27)17-15-23(29)22(25)12-7-11-21(32-18(2)26)13-14-24(30)31-4/h7-8,10-12,15,17,20-21,28H,5-6,9,13-14,16H2,1-4H3/b10-8-,11-7+,22-12?/t20-,21+,25+/m1/s1.
What are the key properties of methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 462.54 g/mol, XLogP of 3.29, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 162868892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).