ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate)

C150H258O21 — CID 161328121

IUPACethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate)
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.C[C@H](OC(=O)C1CCC(=O)C1c1ccccc1)c1ccccc1.C[C@H](OC(=O)C1CCC(=O)C1c1ccccc1)c1ccccc1.O=C(O)C1CCC(=O)C1c1ccccc1
InChIInChI=1S/2C20H20O3.4C13H16O3.C12H12O3.21C2H6.4CH4/c2*1-14(15-8-4-2-5-9-15)23-20(22)17-12-13-18(21)19(17)16-10-6-3-7-11-16;4*1-16-13(15)10-7-8-11(14)12(10)9-5-3-2-4-6-9;13-10-7-6-9(12(14)15)11(10)8-4-2-1-3-5-8;21*1-2;;;;/h2*2-11,14,17,19H,12-13H2,1H3;4*2-6,10-12,14H,7-8H2,1H3;1-5,9,11H,6-7H2,(H,14,15);21*1-2H3;4*1H4/t2*14-,17?,19?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m00............................../s1
InChIKeyVLAXHMMRIQACNK-XFQYPAPESA-N
MW2397.69 g/mol
LogP40.89
Rot. Bonds18

About ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate)

ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate) (PubChem CID 161328121) has the molecular formula C150H258O21 and a molecular weight of 2397.69 g/mol. Its IUPAC name is ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate).

Molecular Properties

Compound Nameethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate)
PubChem CID161328121
Molecular FormulaC150H258O21
Molecular Weight2397.69 g/mol
Exact Mass2395.91
IUPAC Nameethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate)
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.C[C@H](OC(=O)C1CCC(=O)C1c1ccccc1)c1ccccc1.C[C@H](OC(=O)C1CCC(=O)C1c1ccccc1)c1ccccc1.O=C(O)C1CCC(=O)C1c1ccccc1
InChIInChI=1S/2C20H20O3.4C13H16O3.C12H12O3.21C2H6.4CH4/c2*1-14(15-8-4-2-5-9-15)23-20(22)17-12-13-18(21)19(17)16-10-6-3-7-11-16;4*1-16-13(15)10-7-8-11(14)12(10)9-5-3-2-4-6-9;13-10-7-6-9(12(14)15)11(10)8-4-2-1-3-5-8;21*1-2;;;;/h2*2-11,14,17,19H,12-13H2,1H3;4*2-6,10-12,14H,7-8H2,1H3;1-5,9,11H,6-7H2,(H,14,15);21*1-2H3;4*1H4/t2*14-,17?,19?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m00............................../s1
InChIKeyVLAXHMMRIQACNK-XFQYPAPESA-N
XLogP40.89
TPSA327.23 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002397.69
LogP ≤ 540.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate)?
The IUPAC name of ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate) (CID 161328121) is ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate).
What is the SMILES notation for ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate)?
The canonical SMILES for ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate) is C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.C[C@H](OC(=O)C1CCC(=O)C1c1ccccc1)c1ccccc1.C[C@H](OC(=O)C1CCC(=O)C1c1ccccc1)c1ccccc1.O=C(O)C1CCC(=O)C1c1ccccc1.
What is the InChIKey of ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate)?
The InChIKey is VLAXHMMRIQACNK-XFQYPAPESA-N. The full InChI is InChI=1S/2C20H20O3.4C13H16O3.C12H12O3.21C2H6.4CH4/c2*1-14(15-8-4-2-5-9-15)23-20(22)17-12-13-18(21)19(17)16-10-6-3-7-11-16;4*1-16-13(15)10-7-8-11(14)12(10)9-5-3-2-4-6-9;13-10-7-6-9(12(14)15)11(10)8-4-2-1-3-5-8;21*1-2;;;;/h2*2-11,14,17,19H,12-13H2,1H3;4*2-6,10-12,14H,7-8H2,1H3;1-5,9,11H,6-7H2,(H,14,15);21*1-2H3;4*1H4/t2*14-,17?,19?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m00............................../s1.
What are the key properties of ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate)?
ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate) has a molecular weight of 2397.69 g/mol, XLogP of 40.89, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;tetrakis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);3-oxo-2-phenylcyclopentane-1-carboxylic acid;bis([(1S)-1-phenylethyl] 3-oxo-2-phenylcyclopentane-1-carboxylate) is sourced from PubChem (CID 161328121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).