2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene

C40H48O12 — CID 139075381

IUPAC2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
SMILESc1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2.c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
InChIInChI=1S/2C20H24O6/c2*1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h2*1-8H,9-16H2
InChIKeyWXZFQLVXHJPDET-UHFFFAOYSA-N
MW720.81 g/mol
LogP5.90
Rot. Bonds

About 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene (PubChem CID 139075381) has the molecular formula C40H48O12 and a molecular weight of 720.81 g/mol. Its IUPAC name is 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene.

Molecular Properties

Compound Name2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
PubChem CID139075381
Molecular FormulaC40H48O12
Molecular Weight720.81 g/mol
Exact Mass720.31
IUPAC Name2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
SMILESc1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2.c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
InChIInChI=1S/2C20H24O6/c2*1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h2*1-8H,9-16H2
InChIKeyWXZFQLVXHJPDET-UHFFFAOYSA-N
XLogP5.90
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.81
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene with MolForge

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Related Compounds

2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
2,9,16,19,22,25,28,31-octaoxatetracyclo[30.4.0.03,8.010,15]hexatriaconta-1(36),3,5,7,10,12,14,32,34-nonaene
CID 19391907
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
CID 139077426
(6Z)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),6,18,20-tetraene
CID 163774799
2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne
CID 122228400
9,9,10,10-tetramethyl-2,5,8,11,14,17-hexaoxa-9,10-disilabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 139169771

Frequently Asked Questions

What is the IUPAC name of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene?
The IUPAC name of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene (CID 139075381) is 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene.
What is the SMILES notation for 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene?
The canonical SMILES for 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene is c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2.c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2.
What is the InChIKey of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene?
The InChIKey is WXZFQLVXHJPDET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24O6/c2*1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h2*1-8H,9-16H2.
What are the key properties of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene?
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene has a molecular weight of 720.81 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene is sourced from PubChem (CID 139075381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).