2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C22H31O7PS2 — CID 77050639

IUPAC2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCCOP(=O)(OCC)OCCSSCCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C22H31O7PS2/c1-5-27-30(24,28-6-2)29-12-14-32-31-13-11-26-22(23)17(3)18-7-8-20-16-21(25-4)10-9-19(20)15-18/h7-10,15-17H,5-6,11-14H2,1-4H3/t17-/m0/s1
InChIKeyQBDWHGHCJJSAKW-KRWDZBQOSA-N
MW502.59 g/mol
LogP6.07
Rot. Bonds15

About 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 77050639) has the molecular formula C22H31O7PS2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID77050639
Molecular FormulaC22H31O7PS2
Molecular Weight502.59 g/mol
Exact Mass502.12
IUPAC Name2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCCOP(=O)(OCC)OCCSSCCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C22H31O7PS2/c1-5-27-30(24,28-6-2)29-12-14-32-31-13-11-26-22(23)17(3)18-7-8-20-16-21(25-4)10-9-19(20)15-18/h7-10,15-17H,5-6,11-14H2,1-4H3/t17-/m0/s1
InChIKeyQBDWHGHCJJSAKW-KRWDZBQOSA-N
XLogP6.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 87404087
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
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 90341363
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 21075929
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
ethoxy-[2-(6-methoxynaphthalen-2-yl)propanoyl]phosphinic acid
CID 88696852
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094
2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67445263
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658

Frequently Asked Questions

What is the IUPAC name of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 77050639) is 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is CCOP(=O)(OCC)OCCSSCCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is QBDWHGHCJJSAKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31O7PS2/c1-5-27-30(24,28-6-2)29-12-14-32-31-13-11-26-22(23)17(3)18-7-8-20-16-21(25-4)10-9-19(20)15-18/h7-10,15-17H,5-6,11-14H2,1-4H3/t17-/m0/s1.
What are the key properties of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 502.59 g/mol, XLogP of 6.07, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 77050639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).