(4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane

C107H128N5O20PdS- — CID 167532298

IUPAC(4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane
SMILESC=CCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.C=CCCC(=O)O.C=CC[C@@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.COc1ccc(C(C)N)cc1.COc1ccc(C(C)N2CC[C@@H](COCc3ccccc3)C2=O)cc1.O=C1C[C@H](Cc2ccccc2)CO1.O=CC[C@@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.S.[CH3-].[Pd]
InChIInChI=1S/C23H25NO4.C22H23NO5.C21H25NO3.C15H17NO3.C11H12O2.C9H13NO.C5H8O2.CH3.Pd.H2S/c1-2-9-20(16-27-15-19-12-7-4-8-13-19)22(25)24-21(17-28-23(24)26)14-18-10-5-3-6-11-18;24-12-11-19(15-27-14-18-9-5-2-6-10-18)21(25)23-20(16-28-22(23)26)13-17-7-3-1-4-8-17;1-16(18-8-10-20(24-2)11-9-18)22-13-12-19(21(22)23)15-25-14-17-6-4-3-5-7-17;1-2-3-9-14(17)16-13(11-19-15(16)18)10-12-7-5-4-6-8-12;12-11-7-10(8-13-11)6-9-4-2-1-3-5-9;1-7(10)8-3-5-9(11-2)6-4-8;1-2-3-4-5(6)7;;;/h2-8,10-13,20-21H,1,9,14-17H2;1-10,12,19-20H,11,13-16H2;3-11,16,19H,12-15H2,1-2H3;2,4-8,13H,1,3,9-11H2;1-5,10H,6-8H2;3-7H,10H2,1-2H3;2H,1,3-4H2,(H,6,7);1H3;;1H2/q;;;;;;;-1;;/t20-,21+;19-,20+;16?,19-;13-;10-;;;;;/m00010...../s1
InChIKeyWWHSNHDNUNUOIJ-BZMSWYTFSA-N
MW1942.70 g/mol
LogP18.45
Rot. Bonds37

About (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane

(4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane (PubChem CID 167532298) has the molecular formula C107H128N5O20PdS- and a molecular weight of 1942.70 g/mol. Its IUPAC name is (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane.

Molecular Properties

Compound Name(4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane
PubChem CID167532298
Molecular FormulaC107H128N5O20PdS-
Molecular Weight1942.70 g/mol
Exact Mass1940.79
IUPAC Name(4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane
SMILESC=CCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.C=CCCC(=O)O.C=CC[C@@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.COc1ccc(C(C)N)cc1.COc1ccc(C(C)N2CC[C@@H](COCc3ccccc3)C2=O)cc1.O=C1C[C@H](Cc2ccccc2)CO1.O=CC[C@@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.S.[CH3-].[Pd]
InChIInChI=1S/C23H25NO4.C22H23NO5.C21H25NO3.C15H17NO3.C11H12O2.C9H13NO.C5H8O2.CH3.Pd.H2S/c1-2-9-20(16-27-15-19-12-7-4-8-13-19)22(25)24-21(17-28-23(24)26)14-18-10-5-3-6-11-18;24-12-11-19(15-27-14-18-9-5-2-6-10-18)21(25)23-20(16-28-22(23)26)13-17-7-3-1-4-8-17;1-16(18-8-10-20(24-2)11-9-18)22-13-12-19(21(22)23)15-25-14-17-6-4-3-5-7-17;1-2-3-9-14(17)16-13(11-19-15(16)18)10-12-7-5-4-6-8-12;12-11-7-10(8-13-11)6-9-4-2-1-3-5-9;1-7(10)8-3-5-9(11-2)6-4-8;1-2-3-4-5(6)7;;;/h2-8,10-13,20-21H,1,9,14-17H2;1-10,12,19-20H,11,13-16H2;3-11,16,19H,12-15H2,1-2H3;2,4-8,13H,1,3,9-11H2;1-5,10H,6-8H2;3-7H,10H2,1-2H3;2H,1,3-4H2,(H,6,7);1H3;;1H2/q;;;;;;;-1;;/t20-,21+;19-,20+;16?,19-;13-;10-;;;;;/m00010...../s1
InChIKeyWWHSNHDNUNUOIJ-BZMSWYTFSA-N
XLogP18.45
TPSA312.98 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001942.70
LogP ≤ 518.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane?
The IUPAC name of (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane (CID 167532298) is (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane.
What is the SMILES notation for (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane?
The canonical SMILES for (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane is C=CCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.C=CCCC(=O)O.C=CC[C@@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.COc1ccc(C(C)N)cc1.COc1ccc(C(C)N2CC[C@@H](COCc3ccccc3)C2=O)cc1.O=C1C[C@H](Cc2ccccc2)CO1.O=CC[C@@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.S.[CH3-].[Pd].
What is the InChIKey of (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane?
The InChIKey is WWHSNHDNUNUOIJ-BZMSWYTFSA-N. The full InChI is InChI=1S/C23H25NO4.C22H23NO5.C21H25NO3.C15H17NO3.C11H12O2.C9H13NO.C5H8O2.CH3.Pd.H2S/c1-2-9-20(16-27-15-19-12-7-4-8-13-19)22(25)24-21(17-28-23(24)26)14-18-10-5-3-6-11-18;24-12-11-19(15-27-14-18-9-5-2-6-10-18)21(25)23-20(16-28-22(23)26)13-17-7-3-1-4-8-17;1-16(18-8-10-20(24-2)11-9-18)22-13-12-19(21(22)23)15-25-14-17-6-4-3-5-7-17;1-2-3-9-14(17)16-13(11-19-15(16)18)10-12-7-5-4-6-8-12;12-11-7-10(8-13-11)6-9-4-2-1-3-5-9;1-7(10)8-3-5-9(11-2)6-4-8;1-2-3-4-5(6)7;;;/h2-8,10-13,20-21H,1,9,14-17H2;1-10,12,19-20H,11,13-16H2;3-11,16,19H,12-15H2,1-2H3;2,4-8,13H,1,3,9-11H2;1-5,10H,6-8H2;3-7H,10H2,1-2H3;2H,1,3-4H2,(H,6,7);1H3;;1H2/q;;;;;;;-1;;/t20-,21+;19-,20+;16?,19-;13-;10-;;;;;/m00010...../s1.
What are the key properties of (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane?
(4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane has a molecular weight of 1942.70 g/mol, XLogP of 18.45, 37 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane is sourced from PubChem (CID 167532298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).