methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate

C20H26O4 — CID 134940871

IUPACmethyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate
SMILESC=C[C@]1(OCc2ccccc2)CC(C(C)(C)CC(=O)OC)CC1=O
InChIInChI=1S/C20H26O4/c1-5-20(24-14-15-9-7-6-8-10-15)12-16(11-17(20)21)19(2,3)13-18(22)23-4/h5-10,16H,1,11-14H2,2-4H3/t16?,20-/m0/s1
InChIKeyHKRPCFLIJCUYIV-FZCLLLDFSA-N
MW330.42 g/mol
LogP3.70
Rot. Bonds7

About methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate

methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate (PubChem CID 134940871) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate
PubChem CID134940871
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namemethyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate
SMILESC=C[C@]1(OCc2ccccc2)CC(C(C)(C)CC(=O)OC)CC1=O
InChIInChI=1S/C20H26O4/c1-5-20(24-14-15-9-7-6-8-10-15)12-16(11-17(20)21)19(2,3)13-18(22)23-4/h5-10,16H,1,11-14H2,2-4H3/t16?,20-/m0/s1
InChIKeyHKRPCFLIJCUYIV-FZCLLLDFSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diacetyl benzoyl lathyrol
CID 10577938
[(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 118720044
[(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 45359622
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
jolkinoate I
CID 71716148
Euphorbia factor L7a
CID 44241674
[(1R,2R,4R,7S,9S,10E,13R,15S,16S)-16-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 56669870
Euphoscopoid D
CID 155534136
5,15-Diacetyl-3-benzoyllathyrol
CID 85364164
[(1S,2R,3aR,5S,6E,10R,13R,13aR)-3a,10,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 643655
Pubescene A
CID 11757989
Euphorbia factor L3
CID 78384799

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate?
The IUPAC name of methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate (CID 134940871) is methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate?
The canonical SMILES for methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate is C=C[C@]1(OCc2ccccc2)CC(C(C)(C)CC(=O)OC)CC1=O.
What is the InChIKey of methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate?
The InChIKey is HKRPCFLIJCUYIV-FZCLLLDFSA-N. The full InChI is InChI=1S/C20H26O4/c1-5-20(24-14-15-9-7-6-8-10-15)12-16(11-17(20)21)19(2,3)13-18(22)23-4/h5-10,16H,1,11-14H2,2-4H3/t16?,20-/m0/s1.
What are the key properties of methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate?
methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate has a molecular weight of 330.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]-3-methylbutanoate is sourced from PubChem (CID 134940871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).