1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate

C27H32O8 — CID 177454870

IUPAC1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate
SMILESCCCOC(=O)CC(C(=O)OCCC)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H32O8/c1-3-15-32-23(28)17-22(25(29)33-16-4-2)24(26(30)34-18-20-11-7-5-8-12-20)27(31)35-19-21-13-9-6-10-14-21/h5-14,22,24H,3-4,15-19H2,1-2H3
InChIKeyUWIUXNHUPUMCQY-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.00
Rot. Bonds14

About 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate

1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate (PubChem CID 177454870) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate.

Molecular Properties

Compound Name1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate
PubChem CID177454870
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate
SMILESCCCOC(=O)CC(C(=O)OCCC)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H32O8/c1-3-15-32-23(28)17-22(25(29)33-16-4-2)24(26(30)34-18-20-11-7-5-8-12-20)27(31)35-19-21-13-9-6-10-14-21/h5-14,22,24H,3-4,15-19H2,1-2H3
InChIKeyUWIUXNHUPUMCQY-UHFFFAOYSA-N
XLogP4.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
propyl 3-hydroxy-3-(2-phenylmethoxyphenyl)propanoate
CID 54420934
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
benzyl 2-phenyl-2-propoxyacetate
CID 57015298
benzyl propanoate;butyl propanoate
CID 19966788
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl (3S)-3-aminopentanoate
CID 89472657

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate?
The IUPAC name of 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate (CID 177454870) is 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate.
What is the SMILES notation for 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate?
The canonical SMILES for 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate is CCCOC(=O)CC(C(=O)OCCC)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate?
The InChIKey is UWIUXNHUPUMCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O8/c1-3-15-32-23(28)17-22(25(29)33-16-4-2)24(26(30)34-18-20-11-7-5-8-12-20)27(31)35-19-21-13-9-6-10-14-21/h5-14,22,24H,3-4,15-19H2,1-2H3.
What are the key properties of 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate?
1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate has a molecular weight of 484.55 g/mol, XLogP of 4.00, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate is sourced from PubChem (CID 177454870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).