methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate

C32H44O10 — CID 67896419

IUPACmethyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCC(CC[C@@H]1[C@@H](/C=C/C(=O)COc2ccccc2)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C32H44O10/c1-22(33)40-26(12-9-13-31(36)37-3)16-18-28-27(17-15-24(35)21-39-25-10-5-4-6-11-25)30(20-29(28)41-23(2)34)42-32-14-7-8-19-38-32/h4-6,10-11,15,17,26-30,32H,7-9,12-14,16,18-21H2,1-3H3/b17-15+/t26?,27-,28-,29+,30-,32?/m1/s1
InChIKeyYQMYDHMGXSXCOE-BGFUQUDZSA-N
MW588.69 g/mol
LogP4.73
Rot. Bonds16

About methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate

methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate (PubChem CID 67896419) has the molecular formula C32H44O10 and a molecular weight of 588.69 g/mol. Its IUPAC name is methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate
PubChem CID67896419
Molecular FormulaC32H44O10
Molecular Weight588.69 g/mol
Exact Mass588.29
IUPAC Namemethyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCC(CC[C@@H]1[C@@H](/C=C/C(=O)COc2ccccc2)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C32H44O10/c1-22(33)40-26(12-9-13-31(36)37-3)16-18-28-27(17-15-24(35)21-39-25-10-5-4-6-11-25)30(20-29(28)41-23(2)34)42-32-14-7-8-19-38-32/h4-6,10-11,15,17,26-30,32H,7-9,12-14,16,18-21H2,1-3H3/b17-15+/t26?,27-,28-,29+,30-,32?/m1/s1
InChIKeyYQMYDHMGXSXCOE-BGFUQUDZSA-N
XLogP4.73
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 138469721
[(1S,2R,3R,4R)-3-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-2-(7-methoxy-7-oxoheptyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 13080756
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11027623
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate
CID 141245888
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl] benzoate
CID 70480196
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]cyclopentyl]hept-5-enoate
CID 14445350
7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 70633708

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate (CID 67896419) is methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate is COC(=O)CCCC(CC[C@@H]1[C@@H](/C=C/C(=O)COc2ccccc2)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate?
The InChIKey is YQMYDHMGXSXCOE-BGFUQUDZSA-N. The full InChI is InChI=1S/C32H44O10/c1-22(33)40-26(12-9-13-31(36)37-3)16-18-28-27(17-15-24(35)21-39-25-10-5-4-6-11-25)30(20-29(28)41-23(2)34)42-32-14-7-8-19-38-32/h4-6,10-11,15,17,26-30,32H,7-9,12-14,16,18-21H2,1-3H3/b17-15+/t26?,27-,28-,29+,30-,32?/m1/s1.
What are the key properties of methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate?
methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate has a molecular weight of 588.69 g/mol, XLogP of 4.73, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-4-phenoxybut-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 67896419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).