2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid

C58H77O13PS6 — CID 158727118

IUPAC2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid
SMILESCCOP(=O)(OCC)OCCSSCCOC(=O)[C@@H](C)c1ccc2cc(C)ccc2c1.Cc1ccc2cc([C@H](C)C(=O)O)ccc2c1.Cc1ccc2cc([C@H](C)C(=O)OCCSSCCO)ccc2c1.OCCSSCCO
InChIInChI=1S/C22H31O6PS2.C18H22O3S2.C14H14O2.C4H10O2S2/c1-5-26-29(24,27-6-2)28-12-14-31-30-13-11-25-22(23)18(4)19-9-10-20-15-17(3)7-8-21(20)16-19;1-13-3-4-17-12-15(5-6-16(17)11-13)14(2)18(20)21-8-10-23-22-9-7-19;1-9-3-4-13-8-11(10(2)14(15)16)5-6-12(13)7-9;5-1-3-7-8-4-2-6/h7-10,15-16,18H,5-6,11-14H2,1-4H3;3-6,11-12,14,19H,7-10H2,1-2H3;3-8,10H,1-2H3,(H,15,16);5-6H,1-4H2/t18-;14-;10-;/m000./s1
InChIKeyIKQKBPMIRDRXIX-VMJNCZNPSA-N
MW1205.62 g/mol
LogP14.23
Rot. Bonds29

About 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid

2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid (PubChem CID 158727118) has the molecular formula C58H77O13PS6 and a molecular weight of 1205.62 g/mol. Its IUPAC name is 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid
PubChem CID158727118
Molecular FormulaC58H77O13PS6
Molecular Weight1205.62 g/mol
Exact Mass1204.34
IUPAC Name2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid
SMILESCCOP(=O)(OCC)OCCSSCCOC(=O)[C@@H](C)c1ccc2cc(C)ccc2c1.Cc1ccc2cc([C@H](C)C(=O)O)ccc2c1.Cc1ccc2cc([C@H](C)C(=O)OCCSSCCO)ccc2c1.OCCSSCCO
InChIInChI=1S/C22H31O6PS2.C18H22O3S2.C14H14O2.C4H10O2S2/c1-5-26-29(24,27-6-2)28-12-14-31-30-13-11-25-22(23)18(4)19-9-10-20-15-17(3)7-8-21(20)16-19;1-13-3-4-17-12-15(5-6-16(17)11-13)14(2)18(20)21-8-10-23-22-9-7-19;1-9-3-4-13-8-11(10(2)14(15)16)5-6-12(13)7-9;5-1-3-7-8-4-2-6/h7-10,15-16,18H,5-6,11-14H2,1-4H3;3-6,11-12,14,19H,7-10H2,1-2H3;3-8,10H,1-2H3,(H,15,16);5-6H,1-4H2/t18-;14-;10-;/m000./s1
InChIKeyIKQKBPMIRDRXIX-VMJNCZNPSA-N
XLogP14.23
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.62
LogP ≤ 514.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid (CID 158727118) is 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid is CCOP(=O)(OCC)OCCSSCCOC(=O)[C@@H](C)c1ccc2cc(C)ccc2c1.Cc1ccc2cc([C@H](C)C(=O)O)ccc2c1.Cc1ccc2cc([C@H](C)C(=O)OCCSSCCO)ccc2c1.OCCSSCCO.
What is the InChIKey of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid?
The InChIKey is IKQKBPMIRDRXIX-VMJNCZNPSA-N. The full InChI is InChI=1S/C22H31O6PS2.C18H22O3S2.C14H14O2.C4H10O2S2/c1-5-26-29(24,27-6-2)28-12-14-31-30-13-11-25-22(23)18(4)19-9-10-20-15-17(3)7-8-21(20)16-19;1-13-3-4-17-12-15(5-6-16(17)11-13)14(2)18(20)21-8-10-23-22-9-7-19;1-9-3-4-13-8-11(10(2)14(15)16)5-6-12(13)7-9;5-1-3-7-8-4-2-6/h7-10,15-16,18H,5-6,11-14H2,1-4H3;3-6,11-12,14,19H,7-10H2,1-2H3;3-8,10H,1-2H3,(H,15,16);5-6H,1-4H2/t18-;14-;10-;/m000./s1.
What are the key properties of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid?
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid has a molecular weight of 1205.62 g/mol, XLogP of 14.23, 29 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 158727118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).