2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C27H40BO3P — CID 134952964

IUPAC2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCC[C@@H](B1OC(C)(C)C(C)(C)O1)C(C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H40BO3P/c1-7-8-9-16-21-25(28-30-26(3,4)27(5,6)31-28)22(2)32(29,23-17-12-10-13-18-23)24-19-14-11-15-20-24/h10-15,17-20,22,25H,7-9,16,21H2,1-6H3/t22?,25-/m1/s1
InChIKeyRLWPYQRQHQMGTR-NRWPOFLRSA-N
MW454.40 g/mol
LogP6.82
Rot. Bonds10

About 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 134952964) has the molecular formula C27H40BO3P and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID134952964
Molecular FormulaC27H40BO3P
Molecular Weight454.40 g/mol
Exact Mass454.28
IUPAC Name2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCC[C@@H](B1OC(C)(C)C(C)(C)O1)C(C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H40BO3P/c1-7-8-9-16-21-25(28-30-26(3,4)27(5,6)31-28)22(2)32(29,23-17-12-10-13-18-23)24-19-14-11-15-20-24/h10-15,17-20,22,25H,7-9,16,21H2,1-6H3/t22?,25-/m1/s1
InChIKeyRLWPYQRQHQMGTR-NRWPOFLRSA-N
XLogP6.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 134952964) is 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCC[C@@H](B1OC(C)(C)C(C)(C)O1)C(C)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RLWPYQRQHQMGTR-NRWPOFLRSA-N. The full InChI is InChI=1S/C27H40BO3P/c1-7-8-9-16-21-25(28-30-26(3,4)27(5,6)31-28)22(2)32(29,23-17-12-10-13-18-23)24-19-14-11-15-20-24/h10-15,17-20,22,25H,7-9,16,21H2,1-6H3/t22?,25-/m1/s1.
What are the key properties of 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 454.40 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 134952964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).