3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone

C20H16O9 — CID 150860243

IUPAC3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone
SMILESO=C1OCCOOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C20H16O9/c21-17-13-1-3-14(4-2-13)19(23)27-11-12-28-29-20(24)16-7-5-15(6-8-16)18(22)26-10-9-25-17/h1-8H,9-12H2
InChIKeyKRVVXCNHZGHIFP-UHFFFAOYSA-N
MW400.34 g/mol
LogP1.96
Rot. Bonds

About 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone

3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone (PubChem CID 150860243) has the molecular formula C20H16O9 and a molecular weight of 400.34 g/mol. Its IUPAC name is 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone.

Molecular Properties

Compound Name3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone
PubChem CID150860243
Molecular FormulaC20H16O9
Molecular Weight400.34 g/mol
Exact Mass400.08
IUPAC Name3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone
SMILESO=C1OCCOOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C20H16O9/c21-17-13-1-3-14(4-2-13)19(23)27-11-12-28-29-20(24)16-7-5-15(6-8-16)18(22)26-10-9-25-17/h1-8H,9-12H2
InChIKeyKRVVXCNHZGHIFP-UHFFFAOYSA-N
XLogP1.96
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone 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

3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
CID 15089685
3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone
CID 15089684
7,10-dioxatricyclo[10.2.2.22,5]octadeca-1(15),2(18),3,5(17),12(16),13-hexaene-6,11-dione
CID 67910781
cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 66700297
3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
CID 13353178
2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone
CID 10677494
4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
CID 169440192
bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 160870634
3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid
CID 175303803
3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol
CID 174502496
3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione
CID 54164116
tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)
CID 173348493

Frequently Asked Questions

What is the IUPAC name of 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone?
The IUPAC name of 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone (CID 150860243) is 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone.
What is the SMILES notation for 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone?
The canonical SMILES for 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone is O=C1OCCOOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc1cc2.
What is the InChIKey of 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone?
The InChIKey is KRVVXCNHZGHIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O9/c21-17-13-1-3-14(4-2-13)19(23)27-11-12-28-29-20(24)16-7-5-15(6-8-16)18(22)26-10-9-25-17/h1-8H,9-12H2.
What are the key properties of 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone?
3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone has a molecular weight of 400.34 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone is sourced from PubChem (CID 150860243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).