3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate

C32H40O14 — CID 102302863

IUPAC3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCc1ccc2c(c1)OCCOCCOc1ccc(COC(=O)CC(=O)OCC)cc1OCCOCCO2
InChIInChI=1S/C32H40O14/c1-3-39-29(33)19-31(35)45-21-23-5-7-25-27(17-23)43-15-11-37-10-14-42-26-8-6-24(22-46-32(36)20-30(34)40-4-2)18-28(26)44-16-12-38-9-13-41-25/h5-8,17-18H,3-4,9-16,19-22H2,1-2H3
InChIKeyWRUOTYKSVPRLGD-UHFFFAOYSA-N
MW648.66 g/mol
LogP2.94
Rot. Bonds10

About 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate

3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate (PubChem CID 102302863) has the molecular formula C32H40O14 and a molecular weight of 648.66 g/mol. Its IUPAC name is 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate
PubChem CID102302863
Molecular FormulaC32H40O14
Molecular Weight648.66 g/mol
Exact Mass648.24
IUPAC Name3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCc1ccc2c(c1)OCCOCCOc1ccc(COC(=O)CC(=O)OCC)cc1OCCOCCO2
InChIInChI=1S/C32H40O14/c1-3-39-29(33)19-31(35)45-21-23-5-7-25-27(17-23)43-15-11-37-10-14-42-26-8-6-24(22-46-32(36)20-30(34)40-4-2)18-28(26)44-16-12-38-9-13-41-25/h5-8,17-18H,3-4,9-16,19-22H2,1-2H3
InChIKeyWRUOTYKSVPRLGD-UHFFFAOYSA-N
XLogP2.94
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.66
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate 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

3-O-[[24-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
CID 102302866
bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
CID 102126332
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate
CID 122578654
bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate
CID 12501641
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 2-methylprop-2-enoate
CID 102497456
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414
ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate
CID 142832224
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
triethyl 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl silicate
CID 101395255
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261

Frequently Asked Questions

What is the IUPAC name of 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate?
The IUPAC name of 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate (CID 102302863) is 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OCc1ccc2c(c1)OCCOCCOc1ccc(COC(=O)CC(=O)OCC)cc1OCCOCCO2.
What is the InChIKey of 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate?
The InChIKey is WRUOTYKSVPRLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O14/c1-3-39-29(33)19-31(35)45-21-23-5-7-25-27(17-23)43-15-11-37-10-14-42-26-8-6-24(22-46-32(36)20-30(34)40-4-2)18-28(26)44-16-12-38-9-13-41-25/h5-8,17-18H,3-4,9-16,19-22H2,1-2H3.
What are the key properties of 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate?
3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate has a molecular weight of 648.66 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate is sourced from PubChem (CID 102302863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).