2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid

C33H47N3O15 — CID 163685839

IUPAC2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)OCCn1c(=O)n(CCOC(=O)C2CCCCC2C(=O)O)c(=O)n(CCOC(O)C2CCCCC2C(=O)O)c1=O
InChIInChI=1S/C33H47N3O15/c37-25(38)19-7-1-4-10-22(19)28(43)49-16-13-34-31(46)35(14-17-50-29(44)23-11-5-2-8-20(23)26(39)40)33(48)36(32(34)47)15-18-51-30(45)24-12-6-3-9-21(24)27(41)42/h19-24,28,43H,1-18H2,(H,37,38)(H,39,40)(H,41,42)
InChIKeyJOUPSINEOORMRK-UHFFFAOYSA-N
MW725.74 g/mol
LogP0.27
Rot. Bonds16

About 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid

2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 163685839) has the molecular formula C33H47N3O15 and a molecular weight of 725.74 g/mol. Its IUPAC name is 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid
PubChem CID163685839
Molecular FormulaC33H47N3O15
Molecular Weight725.74 g/mol
Exact Mass725.30
IUPAC Name2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)OCCn1c(=O)n(CCOC(=O)C2CCCCC2C(=O)O)c(=O)n(CCOC(O)C2CCCCC2C(=O)O)c1=O
InChIInChI=1S/C33H47N3O15/c37-25(38)19-7-1-4-10-22(19)28(43)49-16-13-34-31(46)35(14-17-50-29(44)23-11-5-2-8-20(23)26(39)40)33(48)36(32(34)47)15-18-51-30(45)24-12-6-3-9-21(24)27(41)42/h19-24,28,43H,1-18H2,(H,37,38)(H,39,40)(H,41,42)
InChIKeyJOUPSINEOORMRK-UHFFFAOYSA-N
XLogP0.27
TPSA259.96 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.74
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane
CID 145003680
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate
CID 163876546
bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 18779252
cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903802
trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903798
2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate
CID 167333273
2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
CID 102105765
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 154604117
bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54156838
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid (CID 163685839) is 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)OCCn1c(=O)n(CCOC(=O)C2CCCCC2C(=O)O)c(=O)n(CCOC(O)C2CCCCC2C(=O)O)c1=O.
What is the InChIKey of 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JOUPSINEOORMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O15/c37-25(38)19-7-1-4-10-22(19)28(43)49-16-13-34-31(46)35(14-17-50-29(44)23-11-5-2-8-20(23)26(39)40)33(48)36(32(34)47)15-18-51-30(45)24-12-6-3-9-21(24)27(41)42/h19-24,28,43H,1-18H2,(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid?
2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 725.74 g/mol, XLogP of 0.27, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163685839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).