(3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid

C81H97BF3IO16S4Si3 — CID 162081249

IUPAC(3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid
SMILESCC[C@H]1OC(O)(c2ccc(C)c(C(O)c3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.COC1(c2ccc(C)c(C(O)c3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1ccc(I)cc1C(O)c1ccc(-c2ccc(F)cc2)s1.OB(O)c1cccs1
InChIInChI=1S/C34H51FO6SSi3.C25H27FO7S.C18H14FIOS.C4H5BO2S/c1-12-27-31(39-43(3,4)5)32(40-44(6,7)8)33(41-45(9,10)11)34(37,38-27)24-16-13-22(2)26(21-24)30(36)29-20-19-28(42-29)23-14-17-25(35)18-15-23;1-13-3-6-15(25(32-2)24(31)23(30)22(29)18(12-27)33-25)11-17(13)21(28)20-10-9-19(34-20)14-4-7-16(26)8-5-14;1-11-2-7-14(20)10-15(11)18(21)17-9-8-16(22-17)12-3-5-13(19)6-4-12;6-5(7)4-2-1-3-8-4/h13-21,27,30-33,36-37H,12H2,1-11H3;3-11,18,21-24,27-31H,12H2,1-2H3;2-10,18,21H,1H3;1-3,6-7H/t27-,30?,31-,32+,33-,34?;18-,21?,22-,23+,24-,25?;;/m11../s1
InChIKeyZCJJBMNLRGDHAH-BWRNWPMWSA-N
MW1733.89 g/mol
LogP15.75
Rot. Bonds21

About (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid

(3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid (PubChem CID 162081249) has the molecular formula C81H97BF3IO16S4Si3 and a molecular weight of 1733.89 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid
PubChem CID162081249
Molecular FormulaC81H97BF3IO16S4Si3
Molecular Weight1733.89 g/mol
Exact Mass1732.41
IUPAC Name(3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid
SMILESCC[C@H]1OC(O)(c2ccc(C)c(C(O)c3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.COC1(c2ccc(C)c(C(O)c3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1ccc(I)cc1C(O)c1ccc(-c2ccc(F)cc2)s1.OB(O)c1cccs1
InChIInChI=1S/C34H51FO6SSi3.C25H27FO7S.C18H14FIOS.C4H5BO2S/c1-12-27-31(39-43(3,4)5)32(40-44(6,7)8)33(41-45(9,10)11)34(37,38-27)24-16-13-22(2)26(21-24)30(36)29-20-19-28(42-29)23-14-17-25(35)18-15-23;1-13-3-6-15(25(32-2)24(31)23(30)22(29)18(12-27)33-25)11-17(13)21(28)20-10-9-19(34-20)14-4-7-16(26)8-5-14;1-11-2-7-14(20)10-15(11)18(21)17-9-8-16(22-17)12-3-5-13(19)6-4-12;6-5(7)4-2-1-3-8-4/h13-21,27,30-33,36-37H,12H2,1-11H3;3-11,18,21-24,27-31H,12H2,1-2H3;2-10,18,21H,1H3;1-3,6-7H/t27-,30?,31-,32+,33-,34?;18-,21?,22-,23+,24-,25?;;/m11../s1
InChIKeyZCJJBMNLRGDHAH-BWRNWPMWSA-N
XLogP15.75
TPSA257.68 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.89
LogP ≤ 515.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid?
The IUPAC name of (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid (CID 162081249) is (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid.
What is the SMILES notation for (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid?
The canonical SMILES for (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid is CC[C@H]1OC(O)(c2ccc(C)c(C(O)c3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.COC1(c2ccc(C)c(C(O)c3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1ccc(I)cc1C(O)c1ccc(-c2ccc(F)cc2)s1.OB(O)c1cccs1.
What is the InChIKey of (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid?
The InChIKey is ZCJJBMNLRGDHAH-BWRNWPMWSA-N. The full InChI is InChI=1S/C34H51FO6SSi3.C25H27FO7S.C18H14FIOS.C4H5BO2S/c1-12-27-31(39-43(3,4)5)32(40-44(6,7)8)33(41-45(9,10)11)34(37,38-27)24-16-13-22(2)26(21-24)30(36)29-20-19-28(42-29)23-14-17-25(35)18-15-23;1-13-3-6-15(25(32-2)24(31)23(30)22(29)18(12-27)33-25)11-17(13)21(28)20-10-9-19(34-20)14-4-7-16(26)8-5-14;1-11-2-7-14(20)10-15(11)18(21)17-9-8-16(22-17)12-3-5-13(19)6-4-12;6-5(7)4-2-1-3-8-4/h13-21,27,30-33,36-37H,12H2,1-11H3;3-11,18,21-24,27-31H,12H2,1-2H3;2-10,18,21H,1H3;1-3,6-7H/t27-,30?,31-,32+,33-,34?;18-,21?,22-,23+,24-,25?;;/m11../s1.
What are the key properties of (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid?
(3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid has a molecular weight of 1733.89 g/mol, XLogP of 15.75, 21 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-ethyl-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;[5-(4-fluorophenyl)thiophen-2-yl]-(5-iodo-2-methylphenyl)methanol;thiophen-2-ylboronic acid is sourced from PubChem (CID 162081249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).