(25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid

C20H26B2O10 — CID 102194902

IUPAC(25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid
SMILESOB(O)c1ccc2c(c1)OCCOCCOc1cc(B(O)O)ccc1OCCOCCO2
InChIInChI=1S/C20H26B2O10/c23-21(24)15-1-3-17-19(13-15)31-11-7-28-8-12-32-20-14-16(22(25)26)2-4-18(20)30-10-6-27-5-9-29-17/h1-4,13-14,23-26H,5-12H2
InChIKeyRFCWDRUVYPOSFU-UHFFFAOYSA-N
MW448.04 g/mol
LogP-1.69
Rot. Bonds2

About (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid

(25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid (PubChem CID 102194902) has the molecular formula C20H26B2O10 and a molecular weight of 448.04 g/mol. Its IUPAC name is (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid.

Molecular Properties

Compound Name(25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid
PubChem CID102194902
Molecular FormulaC20H26B2O10
Molecular Weight448.04 g/mol
Exact Mass448.17
IUPAC Name(25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid
SMILESOB(O)c1ccc2c(c1)OCCOCCOc1cc(B(O)O)ccc1OCCOCCO2
InChIInChI=1S/C20H26B2O10/c23-21(24)15-1-3-17-19(13-15)31-11-7-28-8-12-32-20-14-16(22(25)26)2-4-18(20)30-10-6-27-5-9-29-17/h1-4,13-14,23-26H,5-12H2
InChIKeyRFCWDRUVYPOSFU-UHFFFAOYSA-N
XLogP-1.69
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.04
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid with MolForge

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Related Compounds

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride
CID 44723481
[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478828
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide
CID 4029467
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950

Frequently Asked Questions

What is the IUPAC name of (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid?
The IUPAC name of (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid (CID 102194902) is (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid.
What is the SMILES notation for (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid?
The canonical SMILES for (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid is OB(O)c1ccc2c(c1)OCCOCCOc1cc(B(O)O)ccc1OCCOCCO2.
What is the InChIKey of (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid?
The InChIKey is RFCWDRUVYPOSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26B2O10/c23-21(24)15-1-3-17-19(13-15)31-11-7-28-8-12-32-20-14-16(22(25)26)2-4-18(20)30-10-6-27-5-9-29-17/h1-4,13-14,23-26H,5-12H2.
What are the key properties of (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid?
(25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid has a molecular weight of 448.04 g/mol, XLogP of -1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid is sourced from PubChem (CID 102194902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).