3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate

C24H37NO9 — CID 135002523

IUPAC3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)=C(NC(C)(C)C)O1
InChIInChI=1S/C24H37NO9/c1-22(2,3)25-18-17(21(29)34-24(7,8)9)16(20(28)33-23(4,5)6)15(19(27)31-11)13(32-18)12-14(26)30-10/h16,25H,12H2,1-11H3
InChIKeyLNMUSFRSUJLWJX-UHFFFAOYSA-N
MW483.56 g/mol
LogP2.91
Rot. Bonds6

About 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate

3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate (PubChem CID 135002523) has the molecular formula C24H37NO9 and a molecular weight of 483.56 g/mol. Its IUPAC name is 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate
PubChem CID135002523
Molecular FormulaC24H37NO9
Molecular Weight483.56 g/mol
Exact Mass483.25
IUPAC Name3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)=C(NC(C)(C)C)O1
InChIInChI=1S/C24H37NO9/c1-22(2,3)25-18-17(21(29)34-24(7,8)9)16(20(28)33-23(4,5)6)15(19(27)31-11)13(32-18)12-14(26)30-10/h16,25H,12H2,1-11H3
InChIKeyLNMUSFRSUJLWJX-UHFFFAOYSA-N
XLogP2.91
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-(tert-butylamino)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3,4-dicarboxylate
CID 139216893
4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate
CID 15307844
tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 155930446
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
2-O-tert-butyl 4-O-methyl (2R)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate
CID 121299750
methyl 3-(2-methoxy-2-oxoethyl)-1-benzofuran-2-carboxylate
CID 10514679
tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate
CID 24797047
5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914021
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate
CID 170913271

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate?
The IUPAC name of 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate (CID 135002523) is 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate is COC(=O)CC1=C(C(=O)OC)C(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)=C(NC(C)(C)C)O1.
What is the InChIKey of 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate?
The InChIKey is LNMUSFRSUJLWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO9/c1-22(2,3)25-18-17(21(29)34-24(7,8)9)16(20(28)33-23(4,5)6)15(19(27)31-11)13(32-18)12-14(26)30-10/h16,25H,12H2,1-11H3.
What are the key properties of 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate?
3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate has a molecular weight of 483.56 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate is sourced from PubChem (CID 135002523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).