methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate

C41H47BO10S — CID 143276531

IUPACmethyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](CS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H47BO10S/c1-40(2)41(3,4)52-42(51-40)32-21-23-33(24-22-32)53(44,45)28-34-35(47-25-29-15-9-6-10-16-29)36(48-26-30-17-11-7-12-18-30)37(38(50-34)39(43)46-5)49-27-31-19-13-8-14-20-31/h6-24,34-38H,25-28H2,1-5H3/t34-,35?,36?,37-,38?/m0/s1
InChIKeyBPKRFOGLAKXOLB-GRTRULARSA-N
MW742.70 g/mol
LogP5.46
Rot. Bonds14

About methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate

methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate (PubChem CID 143276531) has the molecular formula C41H47BO10S and a molecular weight of 742.70 g/mol. Its IUPAC name is methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate
PubChem CID143276531
Molecular FormulaC41H47BO10S
Molecular Weight742.70 g/mol
Exact Mass742.30
IUPAC Namemethyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](CS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H47BO10S/c1-40(2)41(3,4)52-42(51-40)32-21-23-33(24-22-32)53(44,45)28-34-35(47-25-29-15-9-6-10-16-29)36(48-26-30-17-11-7-12-18-30)37(38(50-34)39(43)46-5)49-27-31-19-13-8-14-20-31/h6-24,34-38H,25-28H2,1-5H3/t34-,35?,36?,37-,38?/m0/s1
InChIKeyBPKRFOGLAKXOLB-GRTRULARSA-N
XLogP5.46
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.70
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate
CID 11169676
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 11239018
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
CID 139039426
methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 14487145
methyl (3R,4S,5R)-6-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 57536855
methyl (3R,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate
CID 57536896
methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 57536994
methyl (3R,4S,6R)-6-(chlorosulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 57537059
2-[4-[[(3S,4S,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfonyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57783857
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
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
methyl (3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate
CID 71034078

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate?
The IUPAC name of methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate (CID 143276531) is methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate?
The canonical SMILES for methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate is COC(=O)C1O[C@@H](CS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate?
The InChIKey is BPKRFOGLAKXOLB-GRTRULARSA-N. The full InChI is InChI=1S/C41H47BO10S/c1-40(2)41(3,4)52-42(51-40)32-21-23-33(24-22-32)53(44,45)28-34-35(47-25-29-15-9-6-10-16-29)36(48-26-30-17-11-7-12-18-30)37(38(50-34)39(43)46-5)49-27-31-19-13-8-14-20-31/h6-24,34-38H,25-28H2,1-5H3/t34-,35?,36?,37-,38?/m0/s1.
What are the key properties of methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate?
methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate has a molecular weight of 742.70 g/mol, XLogP of 5.46, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate is sourced from PubChem (CID 143276531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).