1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate

C31H28O9 — CID 174813629

IUPAC1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESC=C(C)C(=O)OC(=O)C(O)(CC(=O)OC(C)=O)CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28O9/c1-21(2)28(35)39-29(36)30(37,19-26(33)38-22(3)32)20-27(34)40-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,37H,1,19-20H2,2-3H3
InChIKeyDRCNYMISYGMOIA-UHFFFAOYSA-N
MW544.56 g/mol
LogP3.77
Rot. Bonds10

About 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate

1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 174813629) has the molecular formula C31H28O9 and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID174813629
Molecular FormulaC31H28O9
Molecular Weight544.56 g/mol
Exact Mass544.17
IUPAC Name1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESC=C(C)C(=O)OC(=O)C(O)(CC(=O)OC(C)=O)CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28O9/c1-21(2)28(35)39-29(36)30(37,19-26(33)38-22(3)32)20-27(34)40-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,37H,1,19-20H2,2-3H3
InChIKeyDRCNYMISYGMOIA-UHFFFAOYSA-N
XLogP3.77
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;trityl 2-methylprop-2-enoate
CID 159239644
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
ethane;isocyanic acid;trityl 2-methylprop-2-enoate
CID 174509512
3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 135221063
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
1-phenylbut-1-en-2-yl 2-methylprop-2-enoate
CID 175009492
[2-[2-(2-methylprop-2-enoyloxy)-2,2-diphenylethoxy]-1,1-diphenylethyl] 2-methylprop-2-enoate
CID 174279576
4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802
trityl 3-hydroxypropanoate
CID 139650965
tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate
CID 174432388
[3-methyl-2-(2-methylprop-2-enoyloxymethyl)-2-phenylbutyl] 2-methylprop-2-enoate
CID 22918054

Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate (CID 174813629) is 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate is C=C(C)C(=O)OC(=O)C(O)(CC(=O)OC(C)=O)CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is DRCNYMISYGMOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O9/c1-21(2)28(35)39-29(36)30(37,19-26(33)38-22(3)32)20-27(34)40-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,37H,1,19-20H2,2-3H3.
What are the key properties of 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate?
1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 544.56 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 174813629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).