(17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid

C16H26B2O6 — CID 10947667

IUPAC(17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid
SMILESOB(O)c1cc2c(B(O)O)cc1OCCCCCCCCCCO2
InChIInChI=1S/C16H26B2O6/c19-17(20)13-12-16-14(18(21)22)11-15(13)23-9-7-5-3-1-2-4-6-8-10-24-16/h11-12,19-22H,1-10H2
InChIKeyIWPRAEDNMFKODW-UHFFFAOYSA-N
MW336.00 g/mol
LogP-0.06
Rot. Bonds2

About (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid

(17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid (PubChem CID 10947667) has the molecular formula C16H26B2O6 and a molecular weight of 336.00 g/mol. Its IUPAC name is (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid.

Molecular Properties

Compound Name(17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid
PubChem CID10947667
Molecular FormulaC16H26B2O6
Molecular Weight336.00 g/mol
Exact Mass336.19
IUPAC Name(17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid
SMILESOB(O)c1cc2c(B(O)O)cc1OCCCCCCCCCCO2
InChIInChI=1S/C16H26B2O6/c19-17(20)13-12-16-14(18(21)22)11-15(13)23-9-7-5-3-1-2-4-6-8-10-24-16/h11-12,19-22H,1-10H2
InChIKeyIWPRAEDNMFKODW-UHFFFAOYSA-N
XLogP-0.06
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.00
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid 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

3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-ylboronic acid
CID 125145814
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
7-methyl-3,4,5,6-tetrahydro-2H-1,7-benzoxazonin-10-amine
CID 142949804
2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene
CID 101243610
4,18-dimethyl-8,14-dioxatricyclo[13.4.0.02,7]nonadeca-1(15),2(7),3,5,16,18-hexaene-3,19-diol
CID 102092946
8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol
CID 101020602
8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 110457273
4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene
CID 101377057
(2-formylphenyl)boronic acid;oxolane
CID 174736700
3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine
CID 609172
31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 10555508
2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one
CID 165353041

Frequently Asked Questions

What is the IUPAC name of (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid?
The IUPAC name of (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid (CID 10947667) is (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid.
What is the SMILES notation for (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid?
The canonical SMILES for (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid is OB(O)c1cc2c(B(O)O)cc1OCCCCCCCCCCO2.
What is the InChIKey of (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid?
The InChIKey is IWPRAEDNMFKODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26B2O6/c19-17(20)13-12-16-14(18(21)22)11-15(13)23-9-7-5-3-1-2-4-6-8-10-24-16/h11-12,19-22H,1-10H2.
What are the key properties of (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid?
(17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid has a molecular weight of 336.00 g/mol, XLogP of -0.06, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17-borono-2,13-dioxabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-15-yl)boronic acid is sourced from PubChem (CID 10947667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).