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

C27H42O4 — CID 154086847

IUPACmethyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(O)(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)c1ccccc1
InChIInChI=1S/C27H42O4/c1-3-4-12-20-27(30,23-13-8-7-9-14-23)21-19-22-17-18-25(28)24(22)15-10-5-6-11-16-26(29)31-2/h7-9,13-14,22,24,30H,3-6,10-12,15-21H2,1-2H3/t22-,24-,27?/m1/s1
InChIKeyWEZWUBZQKCMHGY-QEHQQCFTSA-N
MW430.63 g/mol
LogP6.34
Rot. Bonds15

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

methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate (PubChem CID 154086847) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
PubChem CID154086847
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Namemethyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(O)(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)c1ccccc1
InChIInChI=1S/C27H42O4/c1-3-4-12-20-27(30,23-13-8-7-9-14-23)21-19-22-17-18-25(28)24(22)15-10-5-6-11-16-26(29)31-2/h7-9,13-14,22,24,30H,3-6,10-12,15-21H2,1-2H3/t22-,24-,27?/m1/s1
InChIKeyWEZWUBZQKCMHGY-QEHQQCFTSA-N
XLogP6.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
CID 129084205
CID 58749586
CID 58749586
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 70635296
methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
CID 70615508

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate (CID 154086847) is methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate is CCCCCC(O)(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is WEZWUBZQKCMHGY-QEHQQCFTSA-N. The full InChI is InChI=1S/C27H42O4/c1-3-4-12-20-27(30,23-13-8-7-9-14-23)21-19-22-17-18-25(28)24(22)15-10-5-6-11-16-26(29)31-2/h7-9,13-14,22,24,30H,3-6,10-12,15-21H2,1-2H3/t22-,24-,27?/m1/s1.
What are the key properties of methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 430.63 g/mol, XLogP of 6.34, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 154086847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).