6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

C22H28BNO4 — CID 140637630

IUPAC6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCC1(C)C2C[C@H]1CCC2CN1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C22H28BNO4/c1-22(2)18-9-8-17(19(22)12-18)13-24-14-20(25)27-23(28-21(26)15-24)11-10-16-6-4-3-5-7-16/h3-7,10-11,17-19H,8-9,12-15H2,1-2H3/b11-10+/t17?,18-,19?/m1/s1
InChIKeyXOLYAEVBLSBBPG-SAHHEEBRSA-N
MW381.28 g/mol
LogP3.20
Rot. Bonds4

About 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 140637630) has the molecular formula C22H28BNO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID140637630
Molecular FormulaC22H28BNO4
Molecular Weight381.28 g/mol
Exact Mass381.21
IUPAC Name6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCC1(C)C2C[C@H]1CCC2CN1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C22H28BNO4/c1-22(2)18-9-8-17(19(22)12-18)13-24-14-20(25)27-23(28-21(26)15-24)11-10-16-6-4-3-5-7-16/h3-7,10-11,17-19H,8-9,12-15H2,1-2H3/b11-10+/t17?,18-,19?/m1/s1
InChIKeyXOLYAEVBLSBBPG-SAHHEEBRSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 140637630) is 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is CC1(C)C2C[C@H]1CCC2CN1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1.
What is the InChIKey of 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is XOLYAEVBLSBBPG-SAHHEEBRSA-N. The full InChI is InChI=1S/C22H28BNO4/c1-22(2)18-9-8-17(19(22)12-18)13-24-14-20(25)27-23(28-21(26)15-24)11-10-16-6-4-3-5-7-16/h3-7,10-11,17-19H,8-9,12-15H2,1-2H3/b11-10+/t17?,18-,19?/m1/s1.
What are the key properties of 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 381.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 140637630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).