[4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid

C33H39B3O8 — CID 58176411

IUPAC[4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid
SMILESCC(c1ccc(B2OC3CCOCC3O2)cc1)C(c1ccc(B(O)O)cc1)C(C)c1ccc(B2OC3CCOCC3O2)cc1
InChIInChI=1S/C33H39B3O8/c1-21(23-3-11-27(12-4-23)35-41-29-15-17-39-19-31(29)43-35)33(25-7-9-26(10-8-25)34(37)38)22(2)24-5-13-28(14-6-24)36-42-30-16-18-40-20-32(30)44-36/h3-14,21-22,29-33,37-38H,15-20H2,1-2H3
InChIKeyWBZNBMIOLFYCBY-UHFFFAOYSA-N
MW596.10 g/mol
LogP1.86
Rot. Bonds8

About [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid

[4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid (PubChem CID 58176411) has the molecular formula C33H39B3O8 and a molecular weight of 596.10 g/mol. Its IUPAC name is [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid
PubChem CID58176411
Molecular FormulaC33H39B3O8
Molecular Weight596.10 g/mol
Exact Mass596.29
IUPAC Name[4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid
SMILESCC(c1ccc(B2OC3CCOCC3O2)cc1)C(c1ccc(B(O)O)cc1)C(C)c1ccc(B2OC3CCOCC3O2)cc1
InChIInChI=1S/C33H39B3O8/c1-21(23-3-11-27(12-4-23)35-41-29-15-17-39-19-31(29)43-35)33(25-7-9-26(10-8-25)34(37)38)22(2)24-5-13-28(14-6-24)36-42-30-16-18-40-20-32(30)44-36/h3-14,21-22,29-33,37-38H,15-20H2,1-2H3
InChIKeyWBZNBMIOLFYCBY-UHFFFAOYSA-N
XLogP1.86
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.10
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid?
The IUPAC name of [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid (CID 58176411) is [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid?
The canonical SMILES for [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid is CC(c1ccc(B2OC3CCOCC3O2)cc1)C(c1ccc(B(O)O)cc1)C(C)c1ccc(B2OC3CCOCC3O2)cc1.
What is the InChIKey of [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid?
The InChIKey is WBZNBMIOLFYCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39B3O8/c1-21(23-3-11-27(12-4-23)35-41-29-15-17-39-19-31(29)43-35)33(25-7-9-26(10-8-25)34(37)38)22(2)24-5-13-28(14-6-24)36-42-30-16-18-40-20-32(30)44-36/h3-14,21-22,29-33,37-38H,15-20H2,1-2H3.
What are the key properties of [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid?
[4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid has a molecular weight of 596.10 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid is sourced from PubChem (CID 58176411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).