[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate

C25H36O7 — CID 162946239

IUPAC[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
SMILESC=C(C)[C@@H](CC[C@@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C)OO
InChIInChI=1S/C25H36O7/c1-16(2)13-23(28)31-12-9-21-20(14-18(5)27)24(29)19(15-26)7-10-25(21,6)11-8-22(32-30)17(3)4/h7,9,12-13,20-22,26,30H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9+/t20-,21-,22+,25+/m0/s1
InChIKeyUJJUMNMPDZRFHA-YKJDISKGSA-N
MW448.56 g/mol
LogP4.33
Rot. Bonds11

About [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate

[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 162946239) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID162946239
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
SMILESC=C(C)[C@@H](CC[C@@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C)OO
InChIInChI=1S/C25H36O7/c1-16(2)13-23(28)31-12-9-21-20(14-18(5)27)24(29)19(15-26)7-10-25(21,6)11-8-22(32-30)17(3)4/h7,9,12-13,20-22,26,30H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9+/t20-,21-,22+,25+/m0/s1
InChIKeyUJJUMNMPDZRFHA-YKJDISKGSA-N
XLogP4.33
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate with MolForge

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Related Compounds

[(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-[(E)-4-methoxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 46884912
2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate
CID 85142476
2-[7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate
CID 85217574
[(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
CID 23250491
[(E)-2-[(1R,4S,8R,10R,11R,13R)-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
CID 101488070
[(E)-2-[(1S,8R,10S,11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
CID 134831859
[(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
CID 101488073
[(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate
CID 138990075
[(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate
CID 171357936
[(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate
CID 163025248
[(1S,2S,3E,5R,7E,11R)-8-(hydroxymethyl)-5-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163030932
[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163030933

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (CID 162946239) is [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate is C=C(C)[C@@H](CC[C@@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C)OO.
What is the InChIKey of [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is UJJUMNMPDZRFHA-YKJDISKGSA-N. The full InChI is InChI=1S/C25H36O7/c1-16(2)13-23(28)31-12-9-21-20(14-18(5)27)24(29)19(15-26)7-10-25(21,6)11-8-22(32-30)17(3)4/h7,9,12-13,20-22,26,30H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9+/t20-,21-,22+,25+/m0/s1.
What are the key properties of [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 448.56 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 162946239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).