4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane

C47H53BO9S — CID 70994927

IUPAC4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(S(=O)(=O)C[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)C3OCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C47H53BO9S/c1-46(2)47(3,4)57-48(56-46)39-25-27-40(28-26-39)58(49,50)34-42-44(53-31-37-21-13-7-14-22-37)45(54-32-38-23-15-8-16-24-38)43(52-30-36-19-11-6-12-20-36)41(55-42)33-51-29-35-17-9-5-10-18-35/h5-28,41-45H,29-34H2,1-4H3/t41?,42-,43+,44?,45+/m0/s1
InChIKeyVZELMCNNVZEVGQ-DTADYKEVSA-N
MW804.81 g/mol
LogP7.50
Rot. Bonds17

About 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 70994927) has the molecular formula C47H53BO9S and a molecular weight of 804.81 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane
PubChem CID70994927
Molecular FormulaC47H53BO9S
Molecular Weight804.81 g/mol
Exact Mass804.35
IUPAC Name4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(S(=O)(=O)C[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)C3OCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C47H53BO9S/c1-46(2)47(3,4)57-48(56-46)39-25-27-40(28-26-39)58(49,50)34-42-44(53-31-37-21-13-7-14-22-37)45(54-32-38-23-15-8-16-24-38)43(52-30-36-19-11-6-12-20-36)41(55-42)33-51-29-35-17-9-5-10-18-35/h5-28,41-45H,29-34H2,1-4H3/t41?,42-,43+,44?,45+/m0/s1
InChIKeyVZELMCNNVZEVGQ-DTADYKEVSA-N
XLogP7.50
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.81
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane (CID 70994927) is 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(S(=O)(=O)C[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)C3OCc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is VZELMCNNVZEVGQ-DTADYKEVSA-N. The full InChI is InChI=1S/C47H53BO9S/c1-46(2)47(3,4)57-48(56-46)39-25-27-40(28-26-39)58(49,50)34-42-44(53-31-37-21-13-7-14-22-37)45(54-32-38-23-15-8-16-24-38)43(52-30-36-19-11-6-12-20-36)41(55-42)33-51-29-35-17-9-5-10-18-35/h5-28,41-45H,29-34H2,1-4H3/t41?,42-,43+,44?,45+/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 804.81 g/mol, XLogP of 7.50, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylsulfonyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 70994927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).