5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate

C35H52O15 — CID 21337917

IUPAC5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OC)C(=O)OCCO)C(=O)OCC(O)COC(=O)COc1ccc(O)cc1
InChIInChI=1S/C35H52O15/c1-8-33(4,30(42)49-16-24(38)15-48-27(39)19-47-25-11-9-23(37)10-12-25)21-35(6,31(43)45-14-13-36)22-34(5,29(41)44-7)20-32(2,3)28(40)50-18-26-17-46-26/h9-12,24,26,36-38H,8,13-22H2,1-7H3
InChIKeyZMJXNTGGQUVHKX-UHFFFAOYSA-N
MW712.79 g/mol
LogP2.49
Rot. Bonds22

About 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate

5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate (PubChem CID 21337917) has the molecular formula C35H52O15 and a molecular weight of 712.79 g/mol. Its IUPAC name is 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Name5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
PubChem CID21337917
Molecular FormulaC35H52O15
Molecular Weight712.79 g/mol
Exact Mass712.33
IUPAC Name5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OC)C(=O)OCCO)C(=O)OCC(O)COC(=O)COc1ccc(O)cc1
InChIInChI=1S/C35H52O15/c1-8-33(4,30(42)49-16-24(38)15-48-27(39)19-47-25-11-9-23(37)10-12-25)21-35(6,31(43)45-14-13-36)22-34(5,29(41)44-7)20-32(2,3)28(40)50-18-26-17-46-26/h9-12,24,26,36-38H,8,13-22H2,1-7H3
InChIKeyZMJXNTGGQUVHKX-UHFFFAOYSA-N
XLogP2.49
TPSA213.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate 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

1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 129174189
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
5-O-(3-hydroxypropyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 59113789
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158265397
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
CID 59113787
1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine
CID 158342239
5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 164793550
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
CID 157264623

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?
The IUPAC name of 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate (CID 21337917) is 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?
The canonical SMILES for 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OC)C(=O)OCCO)C(=O)OCC(O)COC(=O)COc1ccc(O)cc1.
What is the InChIKey of 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?
The InChIKey is ZMJXNTGGQUVHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O15/c1-8-33(4,30(42)49-16-24(38)15-48-27(39)19-47-25-11-9-23(37)10-12-25)21-35(6,31(43)45-14-13-36)22-34(5,29(41)44-7)20-32(2,3)28(40)50-18-26-17-46-26/h9-12,24,26,36-38H,8,13-22H2,1-7H3.
What are the key properties of 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate has a molecular weight of 712.79 g/mol, XLogP of 2.49, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 21337917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).