1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C30H37N9O11 — CID 59348433

IUPAC1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(O)Cn2c(=O)n(CC=C)c(=O)n(CC(O)Cn3c(=O)n(CC=C)c(=O)n(CC=C)c3=O)c2=O)c1=O
InChIInChI=1S/C30H37N9O11/c1-6-11-31-22(42)32(12-7-2)25(45)36(24(31)44)16-20(40)18-38-28(48)35(15-10-5)29(49)39(30(38)50)19-21(41)17-37-26(46)33(13-8-3)23(43)34(14-9-4)27(37)47/h6-10,20-21,40-41H,1-5,11-19H2
InChIKeyWCSCASSJLKCLQL-UHFFFAOYSA-N
MW699.68 g/mol
LogP-4.81
Rot. Bonds18

About 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 59348433) has the molecular formula C30H37N9O11 and a molecular weight of 699.68 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID59348433
Molecular FormulaC30H37N9O11
Molecular Weight699.68 g/mol
Exact Mass699.26
IUPAC Name1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(O)Cn2c(=O)n(CC=C)c(=O)n(CC(O)Cn3c(=O)n(CC=C)c(=O)n(CC=C)c3=O)c2=O)c1=O
InChIInChI=1S/C30H37N9O11/c1-6-11-31-22(42)32(12-7-2)25(45)36(24(31)44)16-20(40)18-38-28(48)35(15-10-5)29(49)39(30(38)50)19-21(41)17-37-26(46)33(13-8-3)23(43)34(14-9-4)27(37)47/h6-10,20-21,40-41H,1-5,11-19H2
InChIKeyWCSCASSJLKCLQL-UHFFFAOYSA-N
XLogP-4.81
TPSA238.46 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.68
LogP ≤ 5-4.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 59348433) is 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CC(O)Cn2c(=O)n(CC=C)c(=O)n(CC(O)Cn3c(=O)n(CC=C)c(=O)n(CC=C)c3=O)c2=O)c1=O.
What is the InChIKey of 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WCSCASSJLKCLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O11/c1-6-11-31-22(42)32(12-7-2)25(45)36(24(31)44)16-20(40)18-38-28(48)35(15-10-5)29(49)39(30(38)50)19-21(41)17-37-26(46)33(13-8-3)23(43)34(14-9-4)27(37)47/h6-10,20-21,40-41H,1-5,11-19H2.
What are the key properties of 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 699.68 g/mol, XLogP of -4.81, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59348433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).