[(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol

C99H153BrF2O24Si3 — CID 158495039

IUPAC[(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol
SMILESCC(=O)OCC1O[C@@H](Oc2ccccc2CF)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](Oc2ccccc2CO[Si](C)(C)C(C)(C)C)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@H](Br)C(C)[C@@H](C)[C@H]1C.CC(C)(C)[Si](C)(C)OCc1ccccc1O.CC(C)(C)[Si](C)(C)OCc1ccccc1O.OCC1O[C@@H](Oc2ccccc2CF)C(O)[C@@H](O)[C@H]1O.OCc1ccccc1O
InChIInChI=1S/C24H40O5Si.C18H25FO4.C13H17FO6.2C13H22O2Si.C11H19BrO3.C7H8O2/c1-16-17(2)22(15-26-19(4)25)29-23(18(16)3)28-21-13-11-10-12-20(21)14-27-30(8,9)24(5,6)7;1-11-12(2)17(10-21-14(4)20)23-18(13(11)3)22-16-8-6-5-7-15(16)9-19;14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13;2*1-13(2,3)16(4,5)15-10-11-8-6-7-9-12(11)14;1-6-7(2)10(5-14-9(4)13)15-11(12)8(6)3;8-5-6-3-1-2-4-7(6)9/h10-13,16-18,22-23H,14-15H2,1-9H3;5-8,11-13,17-18H,9-10H2,1-4H3;1-4,9-13,15-18H,5-6H2;2*6-9,14H,10H2,1-5H3;6-8,10-11H,5H2,1-4H3;1-4,8-9H,5H2/t16-,17+,18?,22?,23+;11-,12+,13?,17?,18+;9?,10-,11-,12?,13+;;;6-,7+,8?,10?,11-;/m000..0./s1
InChIKeyHJECHHFNAPLAHR-CBGONXKYSA-N
MW1929.45 g/mol
LogP20.14
Rot. Bonds25

About [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol

[(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol (PubChem CID 158495039) has the molecular formula C99H153BrF2O24Si3 and a molecular weight of 1929.45 g/mol. Its IUPAC name is [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name[(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol
PubChem CID158495039
Molecular FormulaC99H153BrF2O24Si3
Molecular Weight1929.45 g/mol
Exact Mass1926.92
IUPAC Name[(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol
SMILESCC(=O)OCC1O[C@@H](Oc2ccccc2CF)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](Oc2ccccc2CO[Si](C)(C)C(C)(C)C)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@H](Br)C(C)[C@@H](C)[C@H]1C.CC(C)(C)[Si](C)(C)OCc1ccccc1O.CC(C)(C)[Si](C)(C)OCc1ccccc1O.OCC1O[C@@H](Oc2ccccc2CF)C(O)[C@@H](O)[C@H]1O.OCc1ccccc1O
InChIInChI=1S/C24H40O5Si.C18H25FO4.C13H17FO6.2C13H22O2Si.C11H19BrO3.C7H8O2/c1-16-17(2)22(15-26-19(4)25)29-23(18(16)3)28-21-13-11-10-12-20(21)14-27-30(8,9)24(5,6)7;1-11-12(2)17(10-21-14(4)20)23-18(13(11)3)22-16-8-6-5-7-15(16)9-19;14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13;2*1-13(2,3)16(4,5)15-10-11-8-6-7-9-12(11)14;1-6-7(2)10(5-14-9(4)13)15-11(12)8(6)3;8-5-6-3-1-2-4-7(6)9/h10-13,16-18,22-23H,14-15H2,1-9H3;5-8,11-13,17-18H,9-10H2,1-4H3;1-4,9-13,15-18H,5-6H2;2*6-9,14H,10H2,1-5H3;6-8,10-11H,5H2,1-4H3;1-4,8-9H,5H2/t16-,17+,18?,22?,23+;11-,12+,13?,17?,18+;9?,10-,11-,12?,13+;;;6-,7+,8?,10?,11-;/m000..0./s1
InChIKeyHJECHHFNAPLAHR-CBGONXKYSA-N
XLogP20.14
TPSA333.04 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001929.45
LogP ≤ 520.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol?
The IUPAC name of [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol (CID 158495039) is [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol.
What is the SMILES notation for [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol?
The canonical SMILES for [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol is CC(=O)OCC1O[C@@H](Oc2ccccc2CF)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](Oc2ccccc2CO[Si](C)(C)C(C)(C)C)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@H](Br)C(C)[C@@H](C)[C@H]1C.CC(C)(C)[Si](C)(C)OCc1ccccc1O.CC(C)(C)[Si](C)(C)OCc1ccccc1O.OCC1O[C@@H](Oc2ccccc2CF)C(O)[C@@H](O)[C@H]1O.OCc1ccccc1O.
What is the InChIKey of [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol?
The InChIKey is HJECHHFNAPLAHR-CBGONXKYSA-N. The full InChI is InChI=1S/C24H40O5Si.C18H25FO4.C13H17FO6.2C13H22O2Si.C11H19BrO3.C7H8O2/c1-16-17(2)22(15-26-19(4)25)29-23(18(16)3)28-21-13-11-10-12-20(21)14-27-30(8,9)24(5,6)7;1-11-12(2)17(10-21-14(4)20)23-18(13(11)3)22-16-8-6-5-7-15(16)9-19;14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13;2*1-13(2,3)16(4,5)15-10-11-8-6-7-9-12(11)14;1-6-7(2)10(5-14-9(4)13)15-11(12)8(6)3;8-5-6-3-1-2-4-7(6)9/h10-13,16-18,22-23H,14-15H2,1-9H3;5-8,11-13,17-18H,9-10H2,1-4H3;1-4,9-13,15-18H,5-6H2;2*6-9,14H,10H2,1-5H3;6-8,10-11H,5H2,1-4H3;1-4,8-9H,5H2/t16-,17+,18?,22?,23+;11-,12+,13?,17?,18+;9?,10-,11-,12?,13+;;;6-,7+,8?,10?,11-;/m000..0./s1.
What are the key properties of [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol?
[(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol has a molecular weight of 1929.45 g/mol, XLogP of 20.14, 25 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol);[(3R,4S,6S)-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[2-(fluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6S)-6-[2-(fluoromethyl)phenoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;2-(hydroxymethyl)phenol is sourced from PubChem (CID 158495039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).