2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate

C26H37BO2 — CID 135048472

IUPAC2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate
SMILESCC1(C)[C@H]2C[C@H](B3C4CCCC3CCC4)[C@@H](CCOC(=O)c3ccccc3)[C@@H]1C2
InChIInChI=1S/C26H37BO2/c1-26(2)19-16-23(26)22(14-15-29-25(28)18-8-4-3-5-9-18)24(17-19)27-20-10-6-11-21(27)13-7-12-20/h3-5,8-9,19-24H,6-7,10-17H2,1-2H3/t19-,20?,21?,22+,23+,24+/m1/s1
InChIKeyZQANKVTUNOCBOC-GXXADODDSA-N
MW392.39 g/mol
LogP6.89
Rot. Bonds5

About 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate

2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate (PubChem CID 135048472) has the molecular formula C26H37BO2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate.

Molecular Properties

Compound Name2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate
PubChem CID135048472
Molecular FormulaC26H37BO2
Molecular Weight392.39 g/mol
Exact Mass392.29
IUPAC Name2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate
SMILESCC1(C)[C@H]2C[C@H](B3C4CCCC3CCC4)[C@@H](CCOC(=O)c3ccccc3)[C@@H]1C2
InChIInChI=1S/C26H37BO2/c1-26(2)19-16-23(26)22(14-15-29-25(28)18-8-4-3-5-9-18)24(17-19)27-20-10-6-11-21(27)13-7-12-20/h3-5,8-9,19-24H,6-7,10-17H2,1-2H3/t19-,20?,21?,22+,23+,24+/m1/s1
InChIKeyZQANKVTUNOCBOC-GXXADODDSA-N
XLogP6.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.39
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate with MolForge

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Related Compounds

9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
CID 155885405
2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate
CID 70301625
2-(2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)ethyl benzoate
CID 70301627
2-(3-aminocycloheptyl)ethyl benzoate
CID 123815530
2-(3-hydroxy-2-methylidenecyclohexyl)ethyl benzoate
CID 143414183
2-(1-propylpiperidin-2-yl)ethyl benzoate
CID 3060654
2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate
CID 132838766
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]ethyl benzoate
CID 140875214
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
CID 11868389
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate?
The IUPAC name of 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate (CID 135048472) is 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate.
What is the SMILES notation for 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate?
The canonical SMILES for 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate is CC1(C)[C@H]2C[C@H](B3C4CCCC3CCC4)[C@@H](CCOC(=O)c3ccccc3)[C@@H]1C2.
What is the InChIKey of 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate?
The InChIKey is ZQANKVTUNOCBOC-GXXADODDSA-N. The full InChI is InChI=1S/C26H37BO2/c1-26(2)19-16-23(26)22(14-15-29-25(28)18-8-4-3-5-9-18)24(17-19)27-20-10-6-11-21(27)13-7-12-20/h3-5,8-9,19-24H,6-7,10-17H2,1-2H3/t19-,20?,21?,22+,23+,24+/m1/s1.
What are the key properties of 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate?
2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate has a molecular weight of 392.39 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate is sourced from PubChem (CID 135048472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).