1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one

C29H51BO — CID 10251886

IUPAC1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one
SMILESCCCCCC(=O)CCCB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C29H51BO/c1-8-9-10-12-23(31)13-11-14-30(26-17-21-15-24(19(26)2)28(21,4)5)27-18-22-16-25(20(27)3)29(22,6)7/h19-22,24-27H,8-18H2,1-7H3/t19-,20-,21+,22+,24-,25-,26-,27-/m1/s1
InChIKeyWHJPCAWFDYBQAB-KTKITAIMSA-N
MW426.54 g/mol
LogP8.56
Rot. Bonds10

About 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one

1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one (PubChem CID 10251886) has the molecular formula C29H51BO and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one.

Molecular Properties

Compound Name1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one
PubChem CID10251886
Molecular FormulaC29H51BO
Molecular Weight426.54 g/mol
Exact Mass426.40
IUPAC Name1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one
SMILESCCCCCC(=O)CCCB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C29H51BO/c1-8-9-10-12-23(31)13-11-14-30(26-17-21-15-24(19(26)2)28(21,4)5)27-18-22-16-25(20(27)3)29(22,6)7/h19-22,24-27H,8-18H2,1-7H3/t19-,20-,21+,22+,24-,25-,26-,27-/m1/s1
InChIKeyWHJPCAWFDYBQAB-KTKITAIMSA-N
XLogP8.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 58.56
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 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one with MolForge

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Related Compounds

hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 134906549
dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane
CID 11383101
[(Z)-3-chloroprop-2-enyl]-bis[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 100920086
[(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 100967633
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
1-hydroxyheptadecane-2,9-dione
CID 153452315

Frequently Asked Questions

What is the IUPAC name of 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one?
The IUPAC name of 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one (CID 10251886) is 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one.
What is the SMILES notation for 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one?
The canonical SMILES for 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one is CCCCCC(=O)CCCB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one?
The InChIKey is WHJPCAWFDYBQAB-KTKITAIMSA-N. The full InChI is InChI=1S/C29H51BO/c1-8-9-10-12-23(31)13-11-14-30(26-17-21-15-24(19(26)2)28(21,4)5)27-18-22-16-25(20(27)3)29(22,6)7/h19-22,24-27H,8-18H2,1-7H3/t19-,20-,21+,22+,24-,25-,26-,27-/m1/s1.
What are the key properties of 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one?
1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one has a molecular weight of 426.54 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]nonan-4-one is sourced from PubChem (CID 10251886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).