1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate

C26H43N3O12 — CID 89121096

IUPAC1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)CC(=O)OC(C)C)c(=O)n(CC(O)CC(C)(C)CC)c1=O
InChIInChI=1S/C26H43N3O12/c1-7-9-27-23(37)28(12-16(30)11-26(5,6)8-2)25(39)29(24(27)38)13-17(31)14-40-22(36)21(35)20(34)18(32)10-19(33)41-15(3)4/h7,15-18,20-21,30-32,34-35H,1,8-14H2,2-6H3
InChIKeyDMRVJEDISCLSDJ-UHFFFAOYSA-N
MW589.64 g/mol
LogP-2.13
Rot. Bonds17

About 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate

1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate (PubChem CID 89121096) has the molecular formula C26H43N3O12 and a molecular weight of 589.64 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate
PubChem CID89121096
Molecular FormulaC26H43N3O12
Molecular Weight589.64 g/mol
Exact Mass589.28
IUPAC Name1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)CC(=O)OC(C)C)c(=O)n(CC(O)CC(C)(C)CC)c1=O
InChIInChI=1S/C26H43N3O12/c1-7-9-27-23(37)28(12-16(30)11-26(5,6)8-2)25(39)29(24(27)38)13-17(31)14-40-22(36)21(35)20(34)18(32)10-19(33)41-15(3)4/h7,15-18,20-21,30-32,34-35H,1,8-14H2,2-6H3
InChIKeyDMRVJEDISCLSDJ-UHFFFAOYSA-N
XLogP-2.13
TPSA219.75 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate?
The IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate (CID 89121096) is 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate?
The canonical SMILES for 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate is C=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)CC(=O)OC(C)C)c(=O)n(CC(O)CC(C)(C)CC)c1=O.
What is the InChIKey of 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate?
The InChIKey is DMRVJEDISCLSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O12/c1-7-9-27-23(37)28(12-16(30)11-26(5,6)8-2)25(39)29(24(27)38)13-17(31)14-40-22(36)21(35)20(34)18(32)10-19(33)41-15(3)4/h7,15-18,20-21,30-32,34-35H,1,8-14H2,2-6H3.
What are the key properties of 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate?
1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate has a molecular weight of 589.64 g/mol, XLogP of -2.13, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate is sourced from PubChem (CID 89121096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).