ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate

C30H39O6PS — CID 10578753

IUPACethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate
SMILESCCOC(=O)C(C(SC(c1ccccc1)C(O)c1ccc2ccccc2c1)C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C30H39O6PS/c1-6-34-30(32)27(37(33,35-7-2)36-8-3)28(21(4)5)38-29(23-15-10-9-11-16-23)26(31)25-19-18-22-14-12-13-17-24(22)20-25/h9-21,26-29,31H,6-8H2,1-5H3
InChIKeyPJIXEMTXEWOJAJ-UHFFFAOYSA-N
MW558.68 g/mol
LogP7.57
Rot. Bonds14

About ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate

ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate (PubChem CID 10578753) has the molecular formula C30H39O6PS and a molecular weight of 558.68 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate
PubChem CID10578753
Molecular FormulaC30H39O6PS
Molecular Weight558.68 g/mol
Exact Mass558.22
IUPAC Nameethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate
SMILESCCOC(=O)C(C(SC(c1ccccc1)C(O)c1ccc2ccccc2c1)C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C30H39O6PS/c1-6-34-30(32)27(37(33,35-7-2)36-8-3)28(21(4)5)38-29(23-15-10-9-11-16-23)26(31)25-19-18-22-14-12-13-17-24(22)20-25/h9-21,26-29,31H,6-8H2,1-5H3
InChIKeyPJIXEMTXEWOJAJ-UHFFFAOYSA-N
XLogP7.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate
CID 11732201
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 23420188
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
1-diethoxyphosphoryl-N-[diethoxyphosphoryl(naphthalen-2-yl)methyl]-1-naphthalen-2-ylmethanamine
CID 102252523
2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid
CID 23051709
4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide
CID 21142135
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate
CID 11813671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate (CID 10578753) is ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate is CCOC(=O)C(C(SC(c1ccccc1)C(O)c1ccc2ccccc2c1)C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate?
The InChIKey is PJIXEMTXEWOJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O6PS/c1-6-34-30(32)27(37(33,35-7-2)36-8-3)28(21(4)5)38-29(23-15-10-9-11-16-23)26(31)25-19-18-22-14-12-13-17-24(22)20-25/h9-21,26-29,31H,6-8H2,1-5H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate?
ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate has a molecular weight of 558.68 g/mol, XLogP of 7.57, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate is sourced from PubChem (CID 10578753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).