6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione

C23H30BNO5 — CID 70938339

IUPAC6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(OCC3=CC4(CCCCC4)CCC3)cc2)OC(=O)C1
InChIInChI=1S/C23H30BNO5/c1-25-15-21(26)29-24(30-22(27)16-25)19-7-9-20(10-8-19)28-17-18-6-5-13-23(14-18)11-3-2-4-12-23/h7-10,14H,2-6,11-13,15-17H2,1H3
InChIKeySDFBLKPYTKODLL-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.85
Rot. Bonds4

About 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 70938339) has the molecular formula C23H30BNO5 and a molecular weight of 411.31 g/mol. Its IUPAC name is 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID70938339
Molecular FormulaC23H30BNO5
Molecular Weight411.31 g/mol
Exact Mass411.22
IUPAC Name6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(OCC3=CC4(CCCCC4)CCC3)cc2)OC(=O)C1
InChIInChI=1S/C23H30BNO5/c1-25-15-21(26)29-24(30-22(27)16-25)19-7-9-20(10-8-19)28-17-18-6-5-13-23(14-18)11-3-2-4-12-23/h7-10,14H,2-6,11-13,15-17H2,1H3
InChIKeySDFBLKPYTKODLL-UHFFFAOYSA-N
XLogP2.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
CID 70836468
3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
CID 70813623
6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 70938342
sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)
CID 159343919
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
sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)
CID 157077031
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
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
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
(4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol
CID 123914087
2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 153452974
6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione
CID 99779903

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 70938339) is 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2ccc(OCC3=CC4(CCCCC4)CCC3)cc2)OC(=O)C1.
What is the InChIKey of 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is SDFBLKPYTKODLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BNO5/c1-25-15-21(26)29-24(30-22(27)16-25)19-7-9-20(10-8-19)28-17-18-6-5-13-23(14-18)11-3-2-4-12-23/h7-10,14H,2-6,11-13,15-17H2,1H3.
What are the key properties of 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 411.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 70938339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).