2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid

C21H26O10 — CID 87434389

IUPAC2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1
InChIInChI=1S/C15H18O3.C6H8O7/c1-2-10(4-12-7-16-12)15(6-14-9-18-14)11(3-1)5-13-8-17-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,12-14H,4-9H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHKYSLPVWVUPMEC-UHFFFAOYSA-N
MW438.43 g/mol
LogP0.26
Rot. Bonds11

About 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87434389) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID87434389
Molecular FormulaC21H26O10
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1
InChIInChI=1S/C15H18O3.C6H8O7/c1-2-10(4-12-7-16-12)15(6-14-9-18-14)11(3-1)5-13-8-17-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,12-14H,4-9H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHKYSLPVWVUPMEC-UHFFFAOYSA-N
XLogP0.26
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87434389) is 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1.
What is the InChIKey of 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is HKYSLPVWVUPMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3.C6H8O7/c1-2-10(4-12-7-16-12)15(6-14-9-18-14)11(3-1)5-13-8-17-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,12-14H,4-9H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 438.43 g/mol, XLogP of 0.26, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]oxirane;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87434389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).