(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate

C35H44NO7PS — CID 101182081

IUPAC(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
SMILESCCOP(=O)(OCC)OC(CCCC/C=C/C1CC1(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)On1ccccc1=S
InChIInChI=1S/C35H44NO7PS/c1-5-40-44(38,41-6-2)43-31(34(3,39-4)33(37)42-36-26-18-17-25-32(36)45)24-16-8-7-11-23-30-27-35(30,28-19-12-9-13-20-28)29-21-14-10-15-22-29/h9-15,17-23,25-26,30-31H,5-8,16,24,27H2,1-4H3/b23-11+
InChIKeyBRPJEZBYFRFYQU-FOKLQQMPSA-N
MW653.78 g/mol
LogP8.27
Rot. Bonds18

About (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate

(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate (PubChem CID 101182081) has the molecular formula C35H44NO7PS and a molecular weight of 653.78 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
PubChem CID101182081
Molecular FormulaC35H44NO7PS
Molecular Weight653.78 g/mol
Exact Mass653.26
IUPAC Name(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
SMILESCCOP(=O)(OCC)OC(CCCC/C=C/C1CC1(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)On1ccccc1=S
InChIInChI=1S/C35H44NO7PS/c1-5-40-44(38,41-6-2)43-31(34(3,39-4)33(37)42-36-26-18-17-25-32(36)45)24-16-8-7-11-23-30-27-35(30,28-19-12-9-13-20-28)29-21-14-10-15-22-29/h9-15,17-23,25-26,30-31H,5-8,16,24,27H2,1-4H3/b23-11+
InChIKeyBRPJEZBYFRFYQU-FOKLQQMPSA-N
XLogP8.27
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
CID 101110086
(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate
CID 101182075
3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid
CID 11419838
(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate
CID 102241822
(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate
CID 143783303
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
(E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoic acid
CID 14347540
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate (CID 101182081) is (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate is CCOP(=O)(OCC)OC(CCCC/C=C/C1CC1(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate?
The InChIKey is BRPJEZBYFRFYQU-FOKLQQMPSA-N. The full InChI is InChI=1S/C35H44NO7PS/c1-5-40-44(38,41-6-2)43-31(34(3,39-4)33(37)42-36-26-18-17-25-32(36)45)24-16-8-7-11-23-30-27-35(30,28-19-12-9-13-20-28)29-21-14-10-15-22-29/h9-15,17-23,25-26,30-31H,5-8,16,24,27H2,1-4H3/b23-11+.
What are the key properties of (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate?
(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate has a molecular weight of 653.78 g/mol, XLogP of 8.27, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate is sourced from PubChem (CID 101182081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).