[(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate

C24H33BO2 — CID 101214199

IUPAC[(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate
SMILESO=C(O[C@H]1C=C[C@H](CCCB2C3CCCC2CCC3)CC1)c1ccccc1
InChIInChI=1S/C24H33BO2/c26-24(20-8-2-1-3-9-20)27-23-16-14-19(15-17-23)7-6-18-25-21-10-4-11-22(25)13-5-12-21/h1-3,8-9,14,16,19,21-23H,4-7,10-13,15,17-18H2/t19-,21?,22?,23-/m0/s1
InChIKeyFSOHPYMGVJRJET-OZRWQMGGSA-N
MW364.34 g/mol
LogP6.56
Rot. Bonds6

About [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate

[(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate (PubChem CID 101214199) has the molecular formula C24H33BO2 and a molecular weight of 364.34 g/mol. Its IUPAC name is [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate
PubChem CID101214199
Molecular FormulaC24H33BO2
Molecular Weight364.34 g/mol
Exact Mass364.26
IUPAC Name[(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate
SMILESO=C(O[C@H]1C=C[C@H](CCCB2C3CCCC2CCC3)CC1)c1ccccc1
InChIInChI=1S/C24H33BO2/c26-24(20-8-2-1-3-9-20)27-23-16-14-19(15-17-23)7-6-18-25-21-10-4-11-22(25)13-5-12-21/h1-3,8-9,14,16,19,21-23H,4-7,10-13,15,17-18H2/t19-,21?,22?,23-/m0/s1
InChIKeyFSOHPYMGVJRJET-OZRWQMGGSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.34
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate with MolForge

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Related Compounds

[(1S,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate
CID 101214197
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
cyclohexene;cyclohex-2-en-1-yl benzoate
CID 158500035
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[4-(dibenzylamino)cyclohexyl] benzoate
CID 58137959
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(1-cyclobutylpiperidin-4-yl) benzoate
CID 174573868
bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide
CID 175789029

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate?
The IUPAC name of [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate (CID 101214199) is [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate.
What is the SMILES notation for [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate?
The canonical SMILES for [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate is O=C(O[C@H]1C=C[C@H](CCCB2C3CCCC2CCC3)CC1)c1ccccc1.
What is the InChIKey of [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate?
The InChIKey is FSOHPYMGVJRJET-OZRWQMGGSA-N. The full InChI is InChI=1S/C24H33BO2/c26-24(20-8-2-1-3-9-20)27-23-16-14-19(15-17-23)7-6-18-25-21-10-4-11-22(25)13-5-12-21/h1-3,8-9,14,16,19,21-23H,4-7,10-13,15,17-18H2/t19-,21?,22?,23-/m0/s1.
What are the key properties of [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate?
[(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate has a molecular weight of 364.34 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 101214199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).