6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione

C26H24BNO6 — CID 70938335

IUPAC6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(O[C@@H]3CCc4c(Oc5ccccc5)cccc43)cc2)OC(=O)C1
InChIInChI=1S/C26H24BNO6/c1-28-16-25(29)33-27(34-26(30)17-28)18-10-12-20(13-11-18)32-24-15-14-22-21(24)8-5-9-23(22)31-19-6-3-2-4-7-19/h2-13,24H,14-17H2,1H3/t24-/m1/s1
InChIKeySMBQCZFJPHFOIE-XMMPIXPASA-N
MW457.29 g/mol
LogP3.27
Rot. Bonds5

About 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 70938335) has the molecular formula C26H24BNO6 and a molecular weight of 457.29 g/mol. Its IUPAC name is 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID70938335
Molecular FormulaC26H24BNO6
Molecular Weight457.29 g/mol
Exact Mass457.17
IUPAC Name6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(O[C@@H]3CCc4c(Oc5ccccc5)cccc43)cc2)OC(=O)C1
InChIInChI=1S/C26H24BNO6/c1-28-16-25(29)33-27(34-26(30)17-28)18-10-12-20(13-11-18)32-24-15-14-22-21(24)8-5-9-23(22)31-19-6-3-2-4-7-19/h2-13,24H,14-17H2,1H3/t24-/m1/s1
InChIKeySMBQCZFJPHFOIE-XMMPIXPASA-N
XLogP3.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 70938335) is 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2ccc(O[C@@H]3CCc4c(Oc5ccccc5)cccc43)cc2)OC(=O)C1.
What is the InChIKey of 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is SMBQCZFJPHFOIE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24BNO6/c1-28-16-25(29)33-27(34-26(30)17-28)18-10-12-20(13-11-18)32-24-15-14-22-21(24)8-5-9-23(22)31-19-6-3-2-4-7-19/h2-13,24H,14-17H2,1H3/t24-/m1/s1.
What are the key properties of 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 457.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 70938335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).