[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate

C40H51N3O11S — CID 169305785

IUPAC[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C40H51N3O11S/c1-7-8-41-37(47)42(39(49)43(38(41)48)20-31(45)22-54-36(46)40-16-27-13-28(17-40)15-29(14-27)18-40)19-30(44)21-53-35-25(4)11-33(12-26(35)5)55(50,51)32-9-23(2)34(52-6)24(3)10-32/h7,9-12,27-31,44-45H,1,8,13-22H2,2-6H3
InChIKeyAOVILMJFQXGYAK-UHFFFAOYSA-N
MW781.93 g/mol
LogP2.99
Rot. Bonds15

About [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate

[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate (PubChem CID 169305785) has the molecular formula C40H51N3O11S and a molecular weight of 781.93 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate
PubChem CID169305785
Molecular FormulaC40H51N3O11S
Molecular Weight781.93 g/mol
Exact Mass781.32
IUPAC Name[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C40H51N3O11S/c1-7-8-41-37(47)42(39(49)43(38(41)48)20-31(45)22-54-36(46)40-16-27-13-28(17-40)15-29(14-27)18-40)19-30(44)21-53-35-25(4)11-33(12-26(35)5)55(50,51)32-9-23(2)34(52-6)24(3)10-32/h7,9-12,27-31,44-45H,1,8,13-22H2,2-6H3
InChIKeyAOVILMJFQXGYAK-UHFFFAOYSA-N
XLogP2.99
TPSA185.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.93
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate?
The IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate (CID 169305785) is [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate?
The canonical SMILES for [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate is C=CCn1c(=O)n(CC(O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O.
What is the InChIKey of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate?
The InChIKey is AOVILMJFQXGYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O11S/c1-7-8-41-37(47)42(39(49)43(38(41)48)20-31(45)22-54-36(46)40-16-27-13-28(17-40)15-29(14-27)18-40)19-30(44)21-53-35-25(4)11-33(12-26(35)5)55(50,51)32-9-23(2)34(52-6)24(3)10-32/h7,9-12,27-31,44-45H,1,8,13-22H2,2-6H3.
What are the key properties of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate?
[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate has a molecular weight of 781.93 g/mol, XLogP of 2.99, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] adamantane-1-carboxylate is sourced from PubChem (CID 169305785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).