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

C26H34O7 — CID 155929898

IUPACmethyl (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
SMILESCCCC[C@H]1[C@@H](/C=C/[C@@H](CCC(=O)OC)OC(C)=O)[C@]23C(=O)C=C[C@@]2(OC(C)=O)C=C(C)[C@H]13
InChIInChI=1S/C26H34O7/c1-6-7-8-20-21(11-9-19(32-17(3)27)10-12-23(30)31-5)26-22(29)13-14-25(26,33-18(4)28)15-16(2)24(20)26/h9,11,13-15,19-21,24H,6-8,10,12H2,1-5H3/b11-9+/t19-,20-,21+,24+,25+,26+/m0/s1
InChIKeyCFEJYMGFYVRJJY-MTMXHPNQSA-N
MW458.55 g/mol
LogP3.87
Rot. Bonds10

About 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

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 (PubChem CID 155929898) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID155929898
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Namemethyl (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
SMILESCCCC[C@H]1[C@@H](/C=C/[C@@H](CCC(=O)OC)OC(C)=O)[C@]23C(=O)C=C[C@@]2(OC(C)=O)C=C(C)[C@H]13
InChIInChI=1S/C26H34O7/c1-6-7-8-20-21(11-9-19(32-17(3)27)10-12-23(30)31-5)26-22(29)13-14-25(26,33-18(4)28)15-16(2)24(20)26/h9,11,13-15,19-21,24H,6-8,10,12H2,1-5H3/b11-9+/t19-,20-,21+,24+,25+,26+/m0/s1
InChIKeyCFEJYMGFYVRJJY-MTMXHPNQSA-N
XLogP3.87
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
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
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
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
[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate
CID 69251940
methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate
CID 163095963
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@H]1[C@@H](/C=C/[C@@H](CCC(=O)OC)OC(C)=O)[C@]23C(=O)C=C[C@@]2(OC(C)=O)C=C(C)[C@H]13.
What is the InChIKey of 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?
The InChIKey is CFEJYMGFYVRJJY-MTMXHPNQSA-N. The full InChI is InChI=1S/C26H34O7/c1-6-7-8-20-21(11-9-19(32-17(3)27)10-12-23(30)31-5)26-22(29)13-14-25(26,33-18(4)28)15-16(2)24(20)26/h9,11,13-15,19-21,24H,6-8,10,12H2,1-5H3/b11-9+/t19-,20-,21+,24+,25+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.55 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155929898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).