tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate

C30H57BO3 — CID 123135744

IUPACtris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate
SMILESCC(C)C1CC[C@@H](C)C[C@@H]1OB(O[C@H]1C[C@H](C)CCC1C(C)C)O[C@H]1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C30H57BO3/c1-19(2)25-13-10-22(7)16-28(25)32-31(33-29-17-23(8)11-14-26(29)20(3)4)34-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3/t22-,23-,24-,25?,26?,27?,28+,29+,30+/m1/s1
InChIKeyAPDCUDTVQNGARJ-SYRQFOKSSA-N
MW476.60 g/mol
LogP8.40
Rot. Bonds9

About tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate

tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate (PubChem CID 123135744) has the molecular formula C30H57BO3 and a molecular weight of 476.60 g/mol. Its IUPAC name is tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate.

Molecular Properties

Compound Nametris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate
PubChem CID123135744
Molecular FormulaC30H57BO3
Molecular Weight476.60 g/mol
Exact Mass476.44
IUPAC Nametris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate
SMILESCC(C)C1CC[C@@H](C)C[C@@H]1OB(O[C@H]1C[C@H](C)CCC1C(C)C)O[C@H]1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C30H57BO3/c1-19(2)25-13-10-22(7)16-28(25)32-31(33-29-17-23(8)11-14-26(29)20(3)4)34-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3/t22-,23-,24-,25?,26?,27?,28+,29+,30+/m1/s1
InChIKeyAPDCUDTVQNGARJ-SYRQFOKSSA-N
XLogP8.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate?
The IUPAC name of tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate (CID 123135744) is tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate.
What is the SMILES notation for tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate?
The canonical SMILES for tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate is CC(C)C1CC[C@@H](C)C[C@@H]1OB(O[C@H]1C[C@H](C)CCC1C(C)C)O[C@H]1C[C@H](C)CCC1C(C)C.
What is the InChIKey of tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate?
The InChIKey is APDCUDTVQNGARJ-SYRQFOKSSA-N. The full InChI is InChI=1S/C30H57BO3/c1-19(2)25-13-10-22(7)16-28(25)32-31(33-29-17-23(8)11-14-26(29)20(3)4)34-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3/t22-,23-,24-,25?,26?,27?,28+,29+,30+/m1/s1.
What are the key properties of tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate?
tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate has a molecular weight of 476.60 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate is sourced from PubChem (CID 123135744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).