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

C29H38O10 — CID 102497456

IUPAC2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C29H38O10/c1-23(2)29(30)39-22-24-7-8-27-28(21-24)38-20-16-34-12-11-32-14-18-36-26-6-4-3-5-25(26)35-17-13-31-9-10-33-15-19-37-27/h3-8,21H,1,9-20,22H2,2H3
InChIKeyNCKNQXLNHXRVTI-UHFFFAOYSA-N
MW546.61 g/mol
LogP3.60
Rot. Bonds3

About 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

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 (PubChem CID 102497456) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 2-methylprop-2-enoate
PubChem CID102497456
Molecular FormulaC29H38O10
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C29H38O10/c1-23(2)29(30)39-22-24-7-8-27-28(21-24)38-20-16-34-12-11-32-14-18-36-26-6-4-3-5-25(26)35-17-13-31-9-10-33-15-19-37-27/h3-8,21H,1,9-20,22H2,2H3
InChIKeyNCKNQXLNHXRVTI-UHFFFAOYSA-N
XLogP3.60
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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-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
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-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate
CID 122578654
bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
CID 102126332
14-[[2-(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-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620
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
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
1-(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-yl)ethanone
CID 3911959
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074
2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 94942522
14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate
CID 122500458
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 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?
The InChIKey is NCKNQXLNHXRVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O10/c1-23(2)29(30)39-22-24-7-8-27-28(21-24)38-20-16-34-12-11-32-14-18-36-26-6-4-3-5-25(26)35-17-13-31-9-10-33-15-19-37-27/h3-8,21H,1,9-20,22H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 546.61 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102497456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).