9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane

C26H39BO — CID 155885405

IUPAC9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
SMILESCC1(C)[C@H]2C[C@@H](B3C4CCCC3CCC4)[C@@H](CCOCc3ccccc3)[C@@H]1C2
InChIInChI=1S/C26H39BO/c1-26(2)20-16-24(26)23(14-15-28-18-19-8-4-3-5-9-19)25(17-20)27-21-10-6-11-22(27)13-7-12-21/h3-5,8-9,20-25H,6-7,10-18H2,1-2H3/t20-,21?,22?,23+,24+,25-/m1/s1
InChIKeyOTFFBHKQLFFQNX-MOCODRKASA-N
MW378.41 g/mol
LogP7.25
Rot. Bonds6

About 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane

9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane (PubChem CID 155885405) has the molecular formula C26H39BO and a molecular weight of 378.41 g/mol. Its IUPAC name is 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
PubChem CID155885405
Molecular FormulaC26H39BO
Molecular Weight378.41 g/mol
Exact Mass378.31
IUPAC Name9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
SMILESCC1(C)[C@H]2C[C@@H](B3C4CCCC3CCC4)[C@@H](CCOCc3ccccc3)[C@@H]1C2
InChIInChI=1S/C26H39BO/c1-26(2)20-16-24(26)23(14-15-28-18-19-8-4-3-5-9-19)25(17-20)27-21-10-6-11-22(27)13-7-12-21/h3-5,8-9,20-25H,6-7,10-18H2,1-2H3/t20-,21?,22?,23+,24+,25-/m1/s1
InChIKeyOTFFBHKQLFFQNX-MOCODRKASA-N
XLogP7.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane with MolForge

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Related Compounds

2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol
CID 11077850
cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate
CID 11426684
N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine
CID 67751430
trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
CID 135039485
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
2-cyclopent-2-en-1-ylethoxymethylbenzene
CID 86221506
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
2-(2-phenylmethoxyethyl)oxolane;propane-2,2-diol
CID 156747530

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 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) is 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane is CC1(C)[C@H]2C[C@@H](B3C4CCCC3CCC4)[C@@H](CCOCc3ccccc3)[C@@H]1C2.
What is the InChIKey of 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane?
The InChIKey is OTFFBHKQLFFQNX-MOCODRKASA-N. The full InChI is InChI=1S/C26H39BO/c1-26(2)20-16-24(26)23(14-15-28-18-19-8-4-3-5-9-19)25(17-20)27-21-10-6-11-22(27)13-7-12-21/h3-5,8-9,20-25H,6-7,10-18H2,1-2H3/t20-,21?,22?,23+,24+,25-/m1/s1.
What are the key properties of 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane?
9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane has a molecular weight of 378.41 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 155885405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).