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

C40H47BO9S — CID 70994929

IUPAC2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCO[C@H]1OC(CS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H47BO9S/c1-39(2)40(3,4)50-41(49-39)32-21-23-33(24-22-32)51(42,43)28-34-35(45-25-29-15-9-6-10-16-29)36(46-26-30-17-11-7-12-18-30)37(38(44-5)48-34)47-27-31-19-13-8-14-20-31/h6-24,34-38H,25-28H2,1-5H3/t34?,35-,36-,37?,38+/m1/s1
InChIKeyGUUNVGAAISNEKT-BKMAYFEYSA-N
MW714.69 g/mol
LogP5.89
Rot. Bonds14

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

2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 70994929) has the molecular formula C40H47BO9S and a molecular weight of 714.69 g/mol. Its IUPAC name is 2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID70994929
Molecular FormulaC40H47BO9S
Molecular Weight714.69 g/mol
Exact Mass714.30
IUPAC Name2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCO[C@H]1OC(CS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H47BO9S/c1-39(2)40(3,4)50-41(49-39)32-21-23-33(24-22-32)51(42,43)28-34-35(45-25-29-15-9-6-10-16-29)36(46-26-30-17-11-7-12-18-30)37(38(44-5)48-34)47-27-31-19-13-8-14-20-31/h6-24,34-38H,25-28H2,1-5H3/t34?,35-,36-,37?,38+/m1/s1
InChIKeyGUUNVGAAISNEKT-BKMAYFEYSA-N
XLogP5.89
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.69
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 70994929) is 2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CO[C@H]1OC(CS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GUUNVGAAISNEKT-BKMAYFEYSA-N. The full InChI is InChI=1S/C40H47BO9S/c1-39(2)40(3,4)50-41(49-39)32-21-23-33(24-22-32)51(42,43)28-34-35(45-25-29-15-9-6-10-16-29)36(46-26-30-17-11-7-12-18-30)37(38(44-5)48-34)47-27-31-19-13-8-14-20-31/h6-24,34-38H,25-28H2,1-5H3/t34?,35-,36-,37?,38+/m1/s1.
What are the key properties of 2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 714.69 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S,4R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 70994929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).