methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide

C27H48BO3Si- — CID 10695511

IUPACmethoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide
SMILESCO[B-](CC#C[Si](C)(C)C)(O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C27H48BO3Si/c1-18-22-14-20(26(22,3)4)16-24(18)30-28(29-7,12-11-13-32(8,9)10)31-25-17-21-15-23(19(25)2)27(21,5)6/h18-25H,12,14-17H2,1-10H3/q-1/t18-,19-,20+,21+,22-,23-,24-,25-/m1/s1
InChIKeyJHYIROFUGMEPRQ-OBLMWKTISA-N
MW459.58 g/mol
LogP6.63
Rot. Bonds6

About methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide

methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide (PubChem CID 10695511) has the molecular formula C27H48BO3Si- and a molecular weight of 459.58 g/mol. Its IUPAC name is methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide.

Molecular Properties

Compound Namemethoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide
PubChem CID10695511
Molecular FormulaC27H48BO3Si-
Molecular Weight459.58 g/mol
Exact Mass459.35
IUPAC Namemethoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide
SMILESCO[B-](CC#C[Si](C)(C)C)(O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C27H48BO3Si/c1-18-22-14-20(26(22,3)4)16-24(18)30-28(29-7,12-11-13-32(8,9)10)31-25-17-21-15-23(19(25)2)27(21,5)6/h18-25H,12,14-17H2,1-10H3/q-1/t18-,19-,20+,21+,22-,23-,24-,25-/m1/s1
InChIKeyJHYIROFUGMEPRQ-OBLMWKTISA-N
XLogP6.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide?
The IUPAC name of methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide (CID 10695511) is methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide.
What is the SMILES notation for methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide?
The canonical SMILES for methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide is CO[B-](CC#C[Si](C)(C)C)(O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide?
The InChIKey is JHYIROFUGMEPRQ-OBLMWKTISA-N. The full InChI is InChI=1S/C27H48BO3Si/c1-18-22-14-20(26(22,3)4)16-24(18)30-28(29-7,12-11-13-32(8,9)10)31-25-17-21-15-23(19(25)2)27(21,5)6/h18-25H,12,14-17H2,1-10H3/q-1/t18-,19-,20+,21+,22-,23-,24-,25-/m1/s1.
What are the key properties of methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide?
methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide has a molecular weight of 459.58 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-bis[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-(3-trimethylsilylprop-2-ynyl)boranuide is sourced from PubChem (CID 10695511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).