methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate

C21H28O4 — CID 11089230

IUPACmethyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)C1=C(C)[C@@H](c2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H28O4/c1-14-17(16-9-7-6-8-10-16)13-18(25-15(2)22)20(14)21(3,4)12-11-19(23)24-5/h6-10,17-18H,11-13H2,1-5H3/t17-,18-/m0/s1
InChIKeyUDKALYRUAUIXJH-ROUUACIJSA-N
MW344.45 g/mol
LogP4.40
Rot. Bonds6

About methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate

methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate (PubChem CID 11089230) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate
PubChem CID11089230
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)C1=C(C)[C@@H](c2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H28O4/c1-14-17(16-9-7-6-8-10-16)13-18(25-15(2)22)20(14)21(3,4)12-11-19(23)24-5/h6-10,17-18H,11-13H2,1-5H3/t17-,18-/m0/s1
InChIKeyUDKALYRUAUIXJH-ROUUACIJSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate with MolForge

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Related Compounds

methyl 4-methyl-4-pyridin-2-ylpentanoate
CID 5323750
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
[(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate
CID 11760709
methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate
CID 14357301
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
CID 38361315
1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
CID 134916484
[(4E)-4-hydroxyimino-2,3-diphenylcyclopent-2-en-1-yl] acetate
CID 10470463
methoxymethane;methyl 4-hydroxy-5-oxo-4,5-diphenylpentanoate
CID 70602974
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
4-methyl-4-phenylpentaneperoxoic acid
CID 54384319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate?
The IUPAC name of methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate (CID 11089230) is methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate is COC(=O)CCC(C)(C)C1=C(C)[C@@H](c2ccccc2)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate?
The InChIKey is UDKALYRUAUIXJH-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28O4/c1-14-17(16-9-7-6-8-10-16)13-18(25-15(2)22)20(14)21(3,4)12-11-19(23)24-5/h6-10,17-18H,11-13H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate?
methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate has a molecular weight of 344.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate is sourced from PubChem (CID 11089230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).