benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate

C26H30O4 — CID 146201114

IUPACbenzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate
SMILESO=C(CCCCCCC1=C[C@H](OCc2ccccc2)CC1=O)OCc1ccccc1
InChIInChI=1S/C26H30O4/c27-25-18-24(29-19-21-11-5-3-6-12-21)17-23(25)15-9-1-2-10-16-26(28)30-20-22-13-7-4-8-14-22/h3-8,11-14,17,24H,1-2,9-10,15-16,18-20H2/t24-/m0/s1
InChIKeyMGGBLJNIYFMRDC-DEOSSOPVSA-N
MW406.52 g/mol
LogP5.55
Rot. Bonds12

About benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate

benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate (PubChem CID 146201114) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate
PubChem CID146201114
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Namebenzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate
SMILESO=C(CCCCCCC1=C[C@H](OCc2ccccc2)CC1=O)OCc1ccccc1
InChIInChI=1S/C26H30O4/c27-25-18-24(29-19-21-11-5-3-6-12-21)17-23(25)15-9-1-2-10-16-26(28)30-20-22-13-7-4-8-14-22/h3-8,11-14,17,24H,1-2,9-10,15-16,18-20H2/t24-/m0/s1
InChIKeyMGGBLJNIYFMRDC-DEOSSOPVSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 4-phenylbutanoate
CID 11961623
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid
CID 54505198
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 135350418
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 5-aminooxypentanoate
CID 71521535

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate?
The IUPAC name of benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate (CID 146201114) is benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate.
What is the SMILES notation for benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate?
The canonical SMILES for benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate is O=C(CCCCCCC1=C[C@H](OCc2ccccc2)CC1=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate?
The InChIKey is MGGBLJNIYFMRDC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30O4/c27-25-18-24(29-19-21-11-5-3-6-12-21)17-23(25)15-9-1-2-10-16-26(28)30-20-22-13-7-4-8-14-22/h3-8,11-14,17,24H,1-2,9-10,15-16,18-20H2/t24-/m0/s1.
What are the key properties of benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate?
benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate has a molecular weight of 406.52 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate is sourced from PubChem (CID 146201114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).