(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate

C31H38NO7PS — CID 101182075

IUPAC(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate
SMILESCCOP(=O)(OCC)OC(CCCC=C(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)On1ccccc1=S
InChIInChI=1S/C31H38NO7PS/c1-5-36-40(34,37-6-2)39-28(31(3,35-4)30(33)38-32-24-16-15-23-29(32)41)22-14-13-21-27(25-17-9-7-10-18-25)26-19-11-8-12-20-26/h7-12,15-21,23-24,28H,5-6,13-14,22H2,1-4H3
InChIKeyCRGBYKMBOWNPQA-UHFFFAOYSA-N
MW599.69 g/mol
LogP7.45
Rot. Bonds16

About (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate

(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate (PubChem CID 101182075) has the molecular formula C31H38NO7PS and a molecular weight of 599.69 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate
PubChem CID101182075
Molecular FormulaC31H38NO7PS
Molecular Weight599.69 g/mol
Exact Mass599.21
IUPAC Name(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate
SMILESCCOP(=O)(OCC)OC(CCCC=C(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)On1ccccc1=S
InChIInChI=1S/C31H38NO7PS/c1-5-36-40(34,37-6-2)39-28(31(3,35-4)30(33)38-32-24-16-15-23-29(32)41)22-14-13-21-27(25-17-9-7-10-18-25)26-19-11-8-12-20-26/h7-12,15-21,23-24,28H,5-6,13-14,22H2,1-4H3
InChIKeyCRGBYKMBOWNPQA-UHFFFAOYSA-N
XLogP7.45
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
CID 101182081
(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
CID 101110086
(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate
CID 102241822
methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate
CID 86740123
methyl 8,8-diphenyloct-7-enoate
CID 13104337
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
2-(diethylcarbamoyl)-7,7-diphenylhept-6-enoic acid
CID 10499941
3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid
CID 11419838
(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417319
methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
CID 177460867
diethyl 2-(5,5-diphenylpent-4-enyl)-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate
CID 15550884
1-hex-5-en-2-yloxypyridine-2-thione
CID 10656023

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate (CID 101182075) is (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate is CCOP(=O)(OCC)OC(CCCC=C(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate?
The InChIKey is CRGBYKMBOWNPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38NO7PS/c1-5-36-40(34,37-6-2)39-28(31(3,35-4)30(33)38-32-24-16-15-23-29(32)41)22-14-13-21-27(25-17-9-7-10-18-25)26-19-11-8-12-20-26/h7-12,15-21,23-24,28H,5-6,13-14,22H2,1-4H3.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate?
(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate has a molecular weight of 599.69 g/mol, XLogP of 7.45, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate is sourced from PubChem (CID 101182075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).