2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C33H38BNO8 — CID 67121843

IUPAC2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1cc(OCC2COC(C)(C)OC2)cc(C)c1-c1cccc(COc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)c1
InChIInChI=1S/C33H38BNO8/c1-22-13-29(39-19-25-20-40-33(3,4)41-21-25)14-23(2)32(22)26-8-6-7-24(15-26)18-38-28-11-9-27(10-12-28)34-42-30(36)16-35(5)17-31(37)43-34/h6-15,25H,16-21H2,1-5H3
InChIKeyPGNBBLUVEAHQCW-UHFFFAOYSA-N
MW587.48 g/mol
LogP4.05
Rot. Bonds8

About 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 67121843) has the molecular formula C33H38BNO8 and a molecular weight of 587.48 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID67121843
Molecular FormulaC33H38BNO8
Molecular Weight587.48 g/mol
Exact Mass587.27
IUPAC Name2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1cc(OCC2COC(C)(C)OC2)cc(C)c1-c1cccc(COc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)c1
InChIInChI=1S/C33H38BNO8/c1-22-13-29(39-19-25-20-40-33(3,4)41-21-25)14-23(2)32(22)26-8-6-7-24(15-26)18-38-28-11-9-27(10-12-28)34-42-30(36)16-35(5)17-31(37)43-34/h6-15,25H,16-21H2,1-5H3
InChIKeyPGNBBLUVEAHQCW-UHFFFAOYSA-N
XLogP4.05
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 67121843) is 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is Cc1cc(OCC2COC(C)(C)OC2)cc(C)c1-c1cccc(COc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)c1.
What is the InChIKey of 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is PGNBBLUVEAHQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BNO8/c1-22-13-29(39-19-25-20-40-33(3,4)41-21-25)14-23(2)32(22)26-8-6-7-24(15-26)18-38-28-11-9-27(10-12-28)34-42-30(36)16-35(5)17-31(37)43-34/h6-15,25H,16-21H2,1-5H3.
What are the key properties of 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 587.48 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 67121843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).