4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene

C44H20O4 — CID 90365819

IUPAC4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene
SMILESc1ccc2c(c1)oc1c2cc2c3c1cc1c4ccccc4oc1c3c1cc3c4ccccc4oc3c3cc4c5ccccc5oc4c2c31
InChIInChI=1S/C44H20O4/c1-5-13-33-21(9-1)25-17-29-37-31(41(25)45-33)19-27-23-11-3-7-15-35(23)48-44(27)40(37)30-18-26-22-10-2-6-14-34(22)46-42(26)32-20-28-24-12-4-8-16-36(24)47-43(28)39(29)38(30)32/h1-20H
InChIKeyUTUYAOSOHUYZPZ-UHFFFAOYSA-N
MW612.64 g/mol
LogP13.33
Rot. Bonds

About 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene

4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene (PubChem CID 90365819) has the molecular formula C44H20O4 and a molecular weight of 612.64 g/mol. Its IUPAC name is 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene.

Molecular Properties

Compound Name4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene
PubChem CID90365819
Molecular FormulaC44H20O4
Molecular Weight612.64 g/mol
Exact Mass612.14
IUPAC Name4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene
SMILESc1ccc2c(c1)oc1c2cc2c3c1cc1c4ccccc4oc1c3c1cc3c4ccccc4oc3c3cc4c5ccccc5oc4c2c31
InChIInChI=1S/C44H20O4/c1-5-13-33-21(9-1)25-17-29-37-31(41(25)45-33)19-27-23-11-3-7-15-35(23)48-44(27)40(37)30-18-26-22-10-2-6-14-34(22)46-42(26)32-20-28-24-12-4-8-16-36(24)47-43(28)39(29)38(30)32/h1-20H
InChIKeyUTUYAOSOHUYZPZ-UHFFFAOYSA-N
XLogP13.33
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene with MolForge

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Related Compounds

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CID 163580167
11-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 123841957
dibenzofuran;hydrofluoride
CID 158307405
dibenzofuran;hydrate
CID 70610865
17-oxa-12-azaheptacyclo[13.10.1.02,11.05,10.012,26.016,24.018,23]hexacosa-1(26),2(11),3,5,7,9,13,15,18,20,22,24-dodecaene
CID 162480456
3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene
CID 163417610
7-chloro-5-dibenzofuran-4-ylnaphtho[1,2-b][1]benzofuran
CID 167440876
14-[4-(10-phenylanthracen-9-yl)phenyl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190122
4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
CID 171595148
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CID 118887094
11-N,11-N,23-N,23-N-tetraphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene-11,23-diamine
CID 70938435
5-chloro-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 135171594

Frequently Asked Questions

What is the IUPAC name of 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene?
The IUPAC name of 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene (CID 90365819) is 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene.
What is the SMILES notation for 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene?
The canonical SMILES for 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene is c1ccc2c(c1)oc1c2cc2c3c1cc1c4ccccc4oc1c3c1cc3c4ccccc4oc3c3cc4c5ccccc5oc4c2c31.
What is the InChIKey of 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene?
The InChIKey is UTUYAOSOHUYZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20O4/c1-5-13-33-21(9-1)25-17-29-37-31(41(25)45-33)19-27-23-11-3-7-15-35(23)48-44(27)40(37)30-18-26-22-10-2-6-14-34(22)46-42(26)32-20-28-24-12-4-8-16-36(24)47-43(28)39(29)38(30)32/h1-20H.
What are the key properties of 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene?
4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene has a molecular weight of 612.64 g/mol, XLogP of 13.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene is sourced from PubChem (CID 90365819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).