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

C32H36BNO8 — CID 77283971

IUPAC2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1cc(OCC2COC(C)(C)O2)cc(C)c1-c1cccc(COc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)c1
InChIInChI=1S/C32H36BNO8/c1-21-13-27(38-19-28-20-39-32(3,4)40-28)14-22(2)31(21)24-8-6-7-23(15-24)18-37-26-11-9-25(10-12-26)33-41-29(35)16-34(5)17-30(36)42-33/h6-15,28H,16-20H2,1-5H3
InChIKeyCHVYTOCJLXCSBD-UHFFFAOYSA-N
MW573.45 g/mol
LogP3.81
Rot. Bonds8

About 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-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-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 77283971) has the molecular formula C32H36BNO8 and a molecular weight of 573.45 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-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-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID77283971
Molecular FormulaC32H36BNO8
Molecular Weight573.45 g/mol
Exact Mass573.25
IUPAC Name2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1cc(OCC2COC(C)(C)O2)cc(C)c1-c1cccc(COc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)c1
InChIInChI=1S/C32H36BNO8/c1-21-13-27(38-19-28-20-39-32(3,4)40-28)14-22(2)31(21)24-8-6-7-23(15-24)18-37-26-11-9-25(10-12-26)33-41-29(35)16-34(5)17-30(36)42-33/h6-15,28H,16-20H2,1-5H3
InChIKeyCHVYTOCJLXCSBD-UHFFFAOYSA-N
XLogP3.81
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.45
LogP ≤ 53.81
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-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Related Compounds

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
2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 67986972
2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 67986973
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol
CID 70837608
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate
CID 71715153
6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde
CID 89017829
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline
CID 58154795
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
CID 58278984
3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
CID 58552948
3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde
CID 59544272

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-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-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 77283971) is 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-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-dioxolan-4-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-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is Cc1cc(OCC2COC(C)(C)O2)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-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is CHVYTOCJLXCSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BNO8/c1-21-13-27(38-19-28-20-39-32(3,4)40-28)14-22(2)31(21)24-8-6-7-23(15-24)18-37-26-11-9-25(10-12-26)33-41-29(35)16-34(5)17-30(36)42-33/h6-15,28H,16-20H2,1-5H3.
What are the key properties of 2-[4-[[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-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-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 573.45 g/mol, XLogP of 3.81, 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-dioxolan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 77283971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).