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

C25H36O7 — CID 162903376

IUPACmethyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC/C=C\C[C@@]1(OC(C)=O)C=CC(=O)[C@@H]1C/C=C/[C@H](CCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H36O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-12,16,18,21-22H,5-8,13-15,17H2,1-4H3/b10-9-,12-11+/t21-,22+,25-/m1/s1
InChIKeyVWJUUGIJMNKUPQ-QXTFJOEVSA-N
MW448.56 g/mol
LogP4.40
Rot. Bonds14

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

methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 162903376) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID162903376
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Namemethyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC/C=C\C[C@@]1(OC(C)=O)C=CC(=O)[C@@H]1C/C=C/[C@H](CCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H36O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-12,16,18,21-22H,5-8,13-15,17H2,1-4H3/b10-9-,12-11+/t21-,22+,25-/m1/s1
InChIKeyVWJUUGIJMNKUPQ-QXTFJOEVSA-N
XLogP4.40
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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

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Related Compounds

Prostaglandins
CID 6145931
Methyl (4R,5E,7E,12alpha,14Z)-4,12-bis(acetyloxy)-9-oxoprosta-5,7,10,14-tetraen-1-oate
CID 5283218
Claviridenone E
CID 11349752
17,18-dehydro-clavulone I
CID 5283232
(Z)-7-[(1R)-5-[(E,3S)-3-acetyloxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 44825951
7-Acetoxy-7,8-Dihydroiodovulone I
CID 10256517
clavulone III
CID 5282266
Clavulolactone I
CID 5283229
4-epi-clavulone III
CID 5283239
Methyl (4R,5Z,7E,12alpha,14Z)-4,12-bis(acetyloxy)-9-oxoprosta-5,7,10,14-tetraen-1-oate
CID 5282264
methyl (Z)-7-[(1R)-5-[(E,3S)-3-acetyloxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 44825953
4-epi-clavulone II
CID 5282265

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 162903376) is methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCCC/C=C\C[C@@]1(OC(C)=O)C=CC(=O)[C@@H]1C/C=C/[C@H](CCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is VWJUUGIJMNKUPQ-QXTFJOEVSA-N. The full InChI is InChI=1S/C25H36O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-12,16,18,21-22H,5-8,13-15,17H2,1-4H3/b10-9-,12-11+/t21-,22+,25-/m1/s1.
What are the key properties of methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 448.56 g/mol, XLogP of 4.40, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-acetyloxy-7-[(1R,2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 162903376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).