4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one

C51H71BrCl2O12Si2 — CID 123535813

IUPAC4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C
InChIInChI=1S/C22H27ClO7.C15H14BrClO.C14H30O4Si2/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3;3-8,10H,2,9H2,1H3;10-13H,9H2,1-8H3/t18-,19-,20+,21-,22?;;10-,11-,12+,13-/m1.1/s1
InChIKeyISGFDWRSNGXMHQ-IWJYGKGVSA-N
MW1083.10 g/mol
LogP10.09
Rot. Bonds16

About 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one

4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one (PubChem CID 123535813) has the molecular formula C51H71BrCl2O12Si2 and a molecular weight of 1083.10 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
PubChem CID123535813
Molecular FormulaC51H71BrCl2O12Si2
Molecular Weight1083.10 g/mol
Exact Mass1080.30
IUPAC Name4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C
InChIInChI=1S/C22H27ClO7.C15H14BrClO.C14H30O4Si2/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3;3-8,10H,2,9H2,1H3;10-13H,9H2,1-8H3/t18-,19-,20+,21-,22?;;10-,11-,12+,13-/m1.1/s1
InChIKeyISGFDWRSNGXMHQ-IWJYGKGVSA-N
XLogP10.09
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.10
LogP ≤ 510.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?
The IUPAC name of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one (CID 123535813) is 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one.
What is the SMILES notation for 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?
The canonical SMILES for 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one is CCOc1ccc(Cc2cc(Br)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.
What is the InChIKey of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?
The InChIKey is ISGFDWRSNGXMHQ-IWJYGKGVSA-N. The full InChI is InChI=1S/C22H27ClO7.C15H14BrClO.C14H30O4Si2/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3;3-8,10H,2,9H2,1H3;10-13H,9H2,1-8H3/t18-,19-,20+,21-,22?;;10-,11-,12+,13-/m1.1/s1.
What are the key properties of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?
4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one has a molecular weight of 1083.10 g/mol, XLogP of 10.09, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one is sourced from PubChem (CID 123535813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).