(4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol

C22H28BNO4 — CID 123839409

IUPAC(4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol
SMILESC[C@H]1C(N2C=C(O)OB(C=Cc3ccccc3)O/C(O)=C\2)CC2C[C@H]1C2(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/h4-10,13-15,17-19,25-26H,11-12H2,1-3H3/b10-9?,20-13-,21-14?/t15-,17?,18-,19?/m1/s1
InChIKeyLDHACBHKMRRGTG-FGQNTOSCSA-N
MW381.28 g/mol
LogP4.86
Rot. Bonds3

About (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol

(4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123839409) has the molecular formula C22H28BNO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

Compound Name(4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol
PubChem CID123839409
Molecular FormulaC22H28BNO4
Molecular Weight381.28 g/mol
Exact Mass381.21
IUPAC Name(4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol
SMILESC[C@H]1C(N2C=C(O)OB(C=Cc3ccccc3)O/C(O)=C\2)CC2C[C@H]1C2(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/h4-10,13-15,17-19,25-26H,11-12H2,1-3H3/b10-9?,20-13-,21-14?/t15-,17?,18-,19?/m1/s1
InChIKeyLDHACBHKMRRGTG-FGQNTOSCSA-N
XLogP4.86
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol with MolForge

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Related Compounds

2-[(E)-2-phenylethenyl]-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 56590734
(4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
CID 123650392
(4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
CID 123970903
2-[(E)-2-phenylethenyl]-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 140637619
[2-[hydroxy-[(E)-2-phenylethenyl]boranyl]oxy-2-oxoethyl]-methanidyl-(2-oxopropyl)-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azanium
CID 141648737
6-methanidyl-2-[(E)-2-phenylethenyl]-6-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-6-ium-4,8-dione
CID 141648767
2-methyl-2-[(E)-2-phenylethenyl]-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-dioxa-6-aza-2-boranuidacyclooctane-4,8-dione
CID 153438560
2-[(E)-2-phenylethenyl]-6-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 173578462
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
2-[(E)-2-phenylethenyl]-6-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 117065131

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol?
The IUPAC name of (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol (CID 123839409) is (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol.
What is the SMILES notation for (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol?
The canonical SMILES for (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol is C[C@H]1C(N2C=C(O)OB(C=Cc3ccccc3)O/C(O)=C\2)CC2C[C@H]1C2(C)C.
What is the InChIKey of (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol?
The InChIKey is LDHACBHKMRRGTG-FGQNTOSCSA-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/h4-10,13-15,17-19,25-26H,11-12H2,1-3H3/b10-9?,20-13-,21-14?/t15-,17?,18-,19?/m1/s1.
What are the key properties of (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol?
(4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 381.28 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123839409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).