5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate

C34H50O11 — CID 21337919

IUPAC5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(C)(CC(CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OC)C(=O)OCCCO)C(=O)Oc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C34H50O11/c1-8-33(5,31(40)45-26-14-12-24(13-15-26)11-10-23(2)36)18-25(28(37)42-17-9-16-35)19-34(6,30(39)41-7)22-32(3,4)29(38)44-21-27-20-43-27/h12-15,25,27,35H,8-11,16-22H2,1-7H3
InChIKeyOYGSTCQRTBGCDE-UHFFFAOYSA-N
MW634.76 g/mol
LogP4.39
Rot. Bonds20

About 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate

5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate (PubChem CID 21337919) has the molecular formula C34H50O11 and a molecular weight of 634.76 g/mol. Its IUPAC name is 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Name5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate
PubChem CID21337919
Molecular FormulaC34H50O11
Molecular Weight634.76 g/mol
Exact Mass634.34
IUPAC Name5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(C)(CC(CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OC)C(=O)OCCCO)C(=O)Oc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C34H50O11/c1-8-33(5,31(40)45-26-14-12-24(13-15-26)11-10-23(2)36)18-25(28(37)42-17-9-16-35)19-34(6,30(39)41-7)22-32(3,4)29(38)44-21-27-20-43-27/h12-15,25,27,35H,8-11,16-22H2,1-7H3
InChIKeyOYGSTCQRTBGCDE-UHFFFAOYSA-N
XLogP4.39
TPSA155.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-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

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The IUPAC name of 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate (CID 21337919) is 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The canonical SMILES for 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate is CCC(C)(CC(CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OC)C(=O)OCCCO)C(=O)Oc1ccc(CCC(C)=O)cc1.
What is the InChIKey of 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The InChIKey is OYGSTCQRTBGCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O11/c1-8-33(5,31(40)45-26-14-12-24(13-15-26)11-10-23(2)36)18-25(28(37)42-17-9-16-35)19-34(6,30(39)41-7)22-32(3,4)29(38)44-21-27-20-43-27/h12-15,25,27,35H,8-11,16-22H2,1-7H3.
What are the key properties of 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate has a molecular weight of 634.76 g/mol, XLogP of 4.39, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-hydroxypropyl) 3-O-methyl 1-O-(oxiran-2-ylmethyl) 7-O-[4-(3-oxobutyl)phenyl] 1,1,3,7-tetramethylnonane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 21337919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).