6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate

C28H47N3O13 — CID 89121098

IUPAC6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(O)C(=O)OC(C)(C)C)c(=O)n(CC(O)CC(C)(CC)CC)c1=O
InChIInChI=1S/C28H47N3O13/c1-8-11-29-24(40)30(13-16(32)12-28(7,9-2)10-3)26(42)31(25(29)41)14-17(33)15-43-22(38)20(36)18(34)19(35)21(37)23(39)44-27(4,5)6/h8,16-21,32-37H,1,9-15H2,2-7H3
InChIKeyBHNMFSDUTHZULL-UHFFFAOYSA-N
MW633.69 g/mol
LogP-2.38
Rot. Bonds17

About 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate

6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate (PubChem CID 89121098) has the molecular formula C28H47N3O13 and a molecular weight of 633.69 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate
PubChem CID89121098
Molecular FormulaC28H47N3O13
Molecular Weight633.69 g/mol
Exact Mass633.31
IUPAC Name6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(O)C(=O)OC(C)(C)C)c(=O)n(CC(O)CC(C)(CC)CC)c1=O
InChIInChI=1S/C28H47N3O13/c1-8-11-29-24(40)30(13-16(32)12-28(7,9-2)10-3)26(42)31(25(29)41)14-17(33)15-43-22(38)20(36)18(34)19(35)21(37)23(39)44-27(4,5)6/h8,16-21,32-37H,1,9-15H2,2-7H3
InChIKeyBHNMFSDUTHZULL-UHFFFAOYSA-N
XLogP-2.38
TPSA239.98 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate (CID 89121098) is 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate is C=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(O)C(=O)OC(C)(C)C)c(=O)n(CC(O)CC(C)(CC)CC)c1=O.
What is the InChIKey of 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate?
The InChIKey is BHNMFSDUTHZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O13/c1-8-11-29-24(40)30(13-16(32)12-28(7,9-2)10-3)26(42)31(25(29)41)14-17(33)15-43-22(38)20(36)18(34)19(35)21(37)23(39)44-27(4,5)6/h8,16-21,32-37H,1,9-15H2,2-7H3.
What are the key properties of 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate?
6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate has a molecular weight of 633.69 g/mol, XLogP of -2.38, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate is sourced from PubChem (CID 89121098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).