methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate

C25H34O5 — CID 12851276

IUPACmethyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@H](O)[C@@H]1C#C[C@@](C)(O)CCc1ccccc1
InChIInChI=1S/C25H34O5/c1-25(29,16-14-19-10-6-5-7-11-19)17-15-21-20(22(26)18-23(21)27)12-8-3-4-9-13-24(28)30-2/h5-7,10-11,20-21,23,27,29H,3-4,8-9,12-14,16,18H2,1-2H3/t20-,21-,23+,25+/m1/s1
InChIKeyMTBUIJXYVFQGGA-AXISIGTESA-N
MW414.54 g/mol
LogP3.45
Rot. Bonds10

About methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate (PubChem CID 12851276) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
PubChem CID12851276
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namemethyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@H](O)[C@@H]1C#C[C@@](C)(O)CCc1ccccc1
InChIInChI=1S/C25H34O5/c1-25(29,16-14-19-10-6-5-7-11-19)17-15-21-20(22(26)18-23(21)27)12-8-3-4-9-13-24(28)30-2/h5-7,10-11,20-21,23,27,29H,3-4,8-9,12-14,16,18H2,1-2H3/t20-,21-,23+,25+/m1/s1
InChIKeyMTBUIJXYVFQGGA-AXISIGTESA-N
XLogP3.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]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,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22820070
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-5-(4-methoxyphenyl)-3-methylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22820075
methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
CID 22791608
methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22791585
methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate
CID 88834709
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
CID 154086847
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
CID 58180279
methyl 5-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]pentanoate
CID 15928866
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate (CID 12851276) is methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@H](O)[C@@H]1C#C[C@@](C)(O)CCc1ccccc1.
What is the InChIKey of methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is MTBUIJXYVFQGGA-AXISIGTESA-N. The full InChI is InChI=1S/C25H34O5/c1-25(29,16-14-19-10-6-5-7-11-19)17-15-21-20(22(26)18-23(21)27)12-8-3-4-9-13-24(28)30-2/h5-7,10-11,20-21,23,27,29H,3-4,8-9,12-14,16,18H2,1-2H3/t20-,21-,23+,25+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 414.54 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 12851276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).