9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane

C27H39BO — CID 10430477

IUPAC9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane
SMILESCC(C)(C)OC1C2C3C4C5C(CB6C7CCCC6CCC7)C6C4C2C2C1C3C5C62
InChIInChI=1S/C27H39BO/c1-27(2,3)29-26-24-20-16-14-13(10-28-11-6-4-7-12(28)9-5-8-11)15-18(16)22(24)23-19(15)17(14)21(20)25(23)26/h11-26H,4-10H2,1-3H3
InChIKeyUYDIUDIBAZRIIR-UHFFFAOYSA-N
MW390.42 g/mol
LogP5.88
Rot. Bonds3

About 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane

9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane (PubChem CID 10430477) has the molecular formula C27H39BO and a molecular weight of 390.42 g/mol. Its IUPAC name is 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane
PubChem CID10430477
Molecular FormulaC27H39BO
Molecular Weight390.42 g/mol
Exact Mass390.31
IUPAC Name9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane
SMILESCC(C)(C)OC1C2C3C4C5C(CB6C7CCCC6CCC7)C6C4C2C2C1C3C5C62
InChIInChI=1S/C27H39BO/c1-27(2,3)29-26-24-20-16-14-13(10-28-11-6-4-7-12(28)9-5-8-11)15-18(16)22(24)23-19(15)17(14)21(20)25(23)26/h11-26H,4-10H2,1-3H3
InChIKeyUYDIUDIBAZRIIR-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane with MolForge

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Related Compounds

7,12-bis[(2-methylpropan-2-yl)oxy]heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane
CID 14220126
[4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate
CID 66769244
(4R,5R)-4,5-dicyclohexyl-2-[(2-methylpropan-2-yl)oxy]-1,3,2-dioxaborolane
CID 11573121
trans-(1R,2R)-1,2-bis[(2-methylpropan-2-yl)oxy]cyclobutane
CID 66800520
2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol
CID 135045879
9-[[dimethyl-(trimethylsilylamino)silyl]methyl]-9-borabicyclo[3.3.1]nonane
CID 102203884
9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane
CID 14970101
9-[10-(9-borabicyclo[3.3.1]nonan-9-yl)decyl]-9-borabicyclo[3.3.1]nonane
CID 578804
(1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
CID 98044613
9-tert-butylbicyclo[3.3.1]nonane
CID 59813982
4-(2-methylbutan-2-yl)-N-(2-methylcyclopentyl)cyclohexan-1-amine
CID 63463108
[2-[(2-methylpropan-2-yl)oxy]cyclopentyl] 2,2-dimethylpropanoate
CID 118593263

Frequently Asked Questions

What is the IUPAC name of 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane (CID 10430477) is 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane is CC(C)(C)OC1C2C3C4C5C(CB6C7CCCC6CCC7)C6C4C2C2C1C3C5C62.
What is the InChIKey of 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane?
The InChIKey is UYDIUDIBAZRIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BO/c1-27(2,3)29-26-24-20-16-14-13(10-28-11-6-4-7-12(28)9-5-8-11)15-18(16)22(24)23-19(15)17(14)21(20)25(23)26/h11-26H,4-10H2,1-3H3.
What are the key properties of 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane?
9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane has a molecular weight of 390.42 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 10430477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).