12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid

C20H13BO3 — CID 153454258

IUPAC12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid
SMILESOB(O)c1cc2ccccc2c2c1oc1cc3ccccc3cc12
InChIInChI=1S/C20H13BO3/c22-21(23)17-10-14-7-3-4-8-15(14)19-16-9-12-5-1-2-6-13(12)11-18(16)24-20(17)19/h1-11,22-23H
InChIKeyLLRMUUALJWDYBD-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.57
Rot. Bonds1

About 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid

12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid (PubChem CID 153454258) has the molecular formula C20H13BO3 and a molecular weight of 312.13 g/mol. Its IUPAC name is 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid.

Molecular Properties

Compound Name12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid
PubChem CID153454258
Molecular FormulaC20H13BO3
Molecular Weight312.13 g/mol
Exact Mass312.10
IUPAC Name12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid
SMILESOB(O)c1cc2ccccc2c2c1oc1cc3ccccc3cc12
InChIInChI=1S/C20H13BO3/c22-21(23)17-10-14-7-3-4-8-15(14)19-16-9-12-5-1-2-6-13(12)11-18(16)24-20(17)19/h1-11,22-23H
InChIKeyLLRMUUALJWDYBD-UHFFFAOYSA-N
XLogP3.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid with MolForge

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Related Compounds

(9-carbazol-9-ylnaphtho[2,1-b][1]benzofuran-6-yl)boronic acid
CID 164707731
10-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 121325314
10-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 121325371
2,16-dimethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 126657797
2,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine
CID 121325363
12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid
CID 87083833
phenanthren-9-ylboronic acid
CID 158011086
10-[9,9-dimethyl-7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)fluoren-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 121325330
12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine
CID 147231858
benzo[g][1]benzofuran-4-ylboronic acid
CID 171854414
10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 140705964
3-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyridine
CID 118944273

Frequently Asked Questions

What is the IUPAC name of 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid?
The IUPAC name of 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid (CID 153454258) is 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid.
What is the SMILES notation for 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid?
The canonical SMILES for 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid is OB(O)c1cc2ccccc2c2c1oc1cc3ccccc3cc12.
What is the InChIKey of 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid?
The InChIKey is LLRMUUALJWDYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BO3/c22-21(23)17-10-14-7-3-4-8-15(14)19-16-9-12-5-1-2-6-13(12)11-18(16)24-20(17)19/h1-11,22-23H.
What are the key properties of 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid?
12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid has a molecular weight of 312.13 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid is sourced from PubChem (CID 153454258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).