methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate

C23H38O7 — CID 22806362

IUPACmethyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@H](CCC=O)[C@@H](OC2CCCCO2)C[C@H]1OC(C)=O
InChIInChI=1S/C23H38O7/c1-17(25)29-20-16-21(30-23-13-7-8-15-28-23)19(11-9-14-24)18(20)10-5-3-4-6-12-22(26)27-2/h14,18-21,23H,3-13,15-16H2,1-2H3/t18-,19-,20+,21-,23?/m0/s1
InChIKeyZTXMSXIQYMXLOG-XURRJDJLSA-N
MW426.55 g/mol
LogP3.96
Rot. Bonds13

About methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate

methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate (PubChem CID 22806362) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
PubChem CID22806362
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Namemethyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@H](CCC=O)[C@@H](OC2CCCCO2)C[C@H]1OC(C)=O
InChIInChI=1S/C23H38O7/c1-17(25)29-20-16-21(30-23-13-7-8-15-28-23)19(11-9-14-24)18(20)10-5-3-4-6-12-22(26)27-2/h14,18-21,23H,3-13,15-16H2,1-2H3/t18-,19-,20+,21-,23?/m0/s1
InChIKeyZTXMSXIQYMXLOG-XURRJDJLSA-N
XLogP3.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
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 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)-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-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 138469721
methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate
CID 88809047
methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 12016389
methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate
CID 70588457
7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 123651935
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
(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 22807252

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate (CID 22806362) is methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@H](CCC=O)[C@@H](OC2CCCCO2)C[C@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate?
The InChIKey is ZTXMSXIQYMXLOG-XURRJDJLSA-N. The full InChI is InChI=1S/C23H38O7/c1-17(25)29-20-16-21(30-23-13-7-8-15-28-23)19(11-9-14-24)18(20)10-5-3-4-6-12-22(26)27-2/h14,18-21,23H,3-13,15-16H2,1-2H3/t18-,19-,20+,21-,23?/m0/s1.
What are the key properties of methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate?
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate has a molecular weight of 426.55 g/mol, XLogP of 3.96, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate is sourced from PubChem (CID 22806362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).