2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene

C22H28O5 — CID 122228392

IUPAC2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene
SMILESc1cc2cc(c1)OCCOCCOc1cccc(c1)OCCCCCCO2
InChIInChI=1S/C22H28O5/c1-2-4-12-25-20-8-6-10-22(18-20)27-16-14-23-13-15-26-21-9-5-7-19(17-21)24-11-3-1/h5-10,17-18H,1-4,11-16H2
InChIKeyKGFJNIPRJMFALT-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.49
Rot. Bonds

About 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene

2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene (PubChem CID 122228392) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene.

Molecular Properties

Compound Name2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene
PubChem CID122228392
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene
SMILESc1cc2cc(c1)OCCOCCOc1cccc(c1)OCCCCCCO2
InChIInChI=1S/C22H28O5/c1-2-4-12-25-20-8-6-10-22(18-20)27-16-14-23-13-15-26-21-9-5-7-19(17-21)24-11-3-1/h5-10,17-18H,1-4,11-16H2
InChIKeyKGFJNIPRJMFALT-UHFFFAOYSA-N
XLogP4.49
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene
CID 542566
2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-ylmethanamine
CID 10793070
7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene
CID 132500780
4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene
CID 46202197
2,5,8,11,16,19,22,25-octaoxatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaene
CID 101463672
11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene
CID 11774686
7,10-dioxatetracyclo[14.2.2.12,6.111,15]docosa-1(19),2(22),3,5,11,13,15(21),16(20),17-nonaene
CID 132510493
(4R,9R)-17,20,23,26-tetraoxa-3,10-diazatetracyclo[25.3.1.112,16.04,9]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 139092078
7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol
CID 132500777
iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene
CID 11988469
5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one
CID 170094904
(14E)-2,5,12,17-tetraoxatricyclo[17.3.1.16,10]tetracosa-1(22),6,8,10(24),14,19(23),20-heptaene
CID 102197350

Frequently Asked Questions

What is the IUPAC name of 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene?
The IUPAC name of 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene (CID 122228392) is 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene.
What is the SMILES notation for 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene?
The canonical SMILES for 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene is c1cc2cc(c1)OCCOCCOc1cccc(c1)OCCCCCCO2.
What is the InChIKey of 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene?
The InChIKey is KGFJNIPRJMFALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-2-4-12-25-20-8-6-10-22(18-20)27-16-14-23-13-15-26-21-9-5-7-19(17-21)24-11-3-1/h5-10,17-18H,1-4,11-16H2.
What are the key properties of 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene?
2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene has a molecular weight of 372.46 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene is sourced from PubChem (CID 122228392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).