(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one

C56H79BrCl2O14Si3 — CID 159957072

IUPAC(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
SMILESC[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[C@@H]1CO[Si](C)(C)C.Clc1ccc(Br)cc1Cc1ccc(O[C@H]2CCOC2)cc1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27ClO7.C17H16BrClO2.C16H36O5Si3/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17;18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16;1-12-13(11-18-22(2,3)4)19-16(17)15(21-24(8,9)10)14(12)20-23(5,6)7/h1-6,10,17,19-23,25-28H,7-9,11-12H2;1-6,10,16H,7-9,11H2;12-15H,11H2,1-10H3/t17-,19+,20+,21-,22+,23-;16-;12-,13-,14+,15-/m001/s1
InChIKeyOCVSQLIZHSTVHY-ORFIPVEXSA-N
MW1211.30 g/mol
LogP10.31
Rot. Bonds17

About (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one

(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one (PubChem CID 159957072) has the molecular formula C56H79BrCl2O14Si3 and a molecular weight of 1211.30 g/mol. Its IUPAC name is (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
PubChem CID159957072
Molecular FormulaC56H79BrCl2O14Si3
Molecular Weight1211.30 g/mol
Exact Mass1208.33
IUPAC Name(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
SMILESC[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[C@@H]1CO[Si](C)(C)C.Clc1ccc(Br)cc1Cc1ccc(O[C@H]2CCOC2)cc1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27ClO7.C17H16BrClO2.C16H36O5Si3/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17;18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16;1-12-13(11-18-22(2,3)4)19-16(17)15(21-24(8,9)10)14(12)20-23(5,6)7/h1-6,10,17,19-23,25-28H,7-9,11-12H2;1-6,10,16H,7-9,11H2;12-15H,11H2,1-10H3/t17-,19+,20+,21-,22+,23-;16-;12-,13-,14+,15-/m001/s1
InChIKeyOCVSQLIZHSTVHY-ORFIPVEXSA-N
XLogP10.31
TPSA181.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.30
LogP ≤ 510.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158394944
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 71085530
2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 73065509
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-iodo-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxane-3,4,5-triol
CID 151697058
[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 169433012
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid
CID 164575414
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid;hydrochloride
CID 164575413
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?
The IUPAC name of (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one (CID 159957072) is (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one.
What is the SMILES notation for (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?
The canonical SMILES for (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one is C[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[C@@H]1CO[Si](C)(C)C.Clc1ccc(Br)cc1Cc1ccc(O[C@H]2CCOC2)cc1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?
The InChIKey is OCVSQLIZHSTVHY-ORFIPVEXSA-N. The full InChI is InChI=1S/C23H27ClO7.C17H16BrClO2.C16H36O5Si3/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17;18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16;1-12-13(11-18-22(2,3)4)19-16(17)15(21-24(8,9)10)14(12)20-23(5,6)7/h1-6,10,17,19-23,25-28H,7-9,11-12H2;1-6,10,16H,7-9,11H2;12-15H,11H2,1-10H3/t17-,19+,20+,21-,22+,23-;16-;12-,13-,14+,15-/m001/s1.
What are the key properties of (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?
(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one has a molecular weight of 1211.30 g/mol, XLogP of 10.31, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4S,5R,6S)-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one is sourced from PubChem (CID 159957072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).