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

C22H28BNO4 — CID 99768891

IUPAC2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@@H]1N1CC(=O)OB(/C=C/c3ccccc3)OC(=O)C1)C2(C)C
InChIInChI=1S/C22H28BNO4/c1-15-18-11-17(22(18,2)3)12-19(15)24-13-20(25)27-23(28-21(26)14-24)10-9-16-7-5-4-6-8-16/h4-10,15,17-19H,11-14H2,1-3H3/b10-9+/t15-,17+,18-,19+/m1/s1
InChIKeyOEDNJAGCEJKABP-XVOYVPSKSA-N
MW381.28 g/mol
LogP3.20
Rot. Bonds3

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

2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 99768891) has the molecular formula C22H28BNO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID99768891
Molecular FormulaC22H28BNO4
Molecular Weight381.28 g/mol
Exact Mass381.21
IUPAC Name2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@@H]1N1CC(=O)OB(/C=C/c3ccccc3)OC(=O)C1)C2(C)C
InChIInChI=1S/C22H28BNO4/c1-15-18-11-17(22(18,2)3)12-19(15)24-13-20(25)27-23(28-21(26)14-24)10-9-16-7-5-4-6-8-16/h4-10,15,17-19H,11-14H2,1-3H3/b10-9+/t15-,17+,18-,19+/m1/s1
InChIKeyOEDNJAGCEJKABP-XVOYVPSKSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Related Compounds

2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 140637625
6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 155763622
(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 140732165
1-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine
CID 11195116
4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane
CID 11368194
4,4,6-trimethyl-2-(2-phenylethenyl)-1,3,2-dioxaborinane
CID 72819693
5-[[(2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-(2-phenylethenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 123404989
ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 102378912
4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
CID 102067404
6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione
CID 134812074
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 99768891) is 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione is C[C@@H]1[C@H]2C[C@@H](C[C@@H]1N1CC(=O)OB(/C=C/c3ccccc3)OC(=O)C1)C2(C)C.
What is the InChIKey of 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is OEDNJAGCEJKABP-XVOYVPSKSA-N. The full InChI is InChI=1S/C22H28BNO4/c1-15-18-11-17(22(18,2)3)12-19(15)24-13-20(25)27-23(28-21(26)14-24)10-9-16-7-5-4-6-8-16/h4-10,15,17-19H,11-14H2,1-3H3/b10-9+/t15-,17+,18-,19+/m1/s1.
What are the key properties of 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione?
2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 381.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 99768891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).