(2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C22H27BrO6 — CID 66965725

IUPAC(2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)cc2Br)cc1
InChIInChI=1S/C22H27BrO6/c1-3-13-4-6-14(7-5-13)9-15-10-16(12(2)8-17(15)23)22(28)21(27)20(26)19(25)18(11-24)29-22/h4-8,10,18-21,24-28H,3,9,11H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyCUWGLXRMLJHNNA-BDHVOXNPSA-N
MW467.36 g/mol
LogP1.53
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 66965725) has the molecular formula C22H27BrO6 and a molecular weight of 467.36 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID66965725
Molecular FormulaC22H27BrO6
Molecular Weight467.36 g/mol
Exact Mass466.10
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)cc2Br)cc1
InChIInChI=1S/C22H27BrO6/c1-3-13-4-6-14(7-5-13)9-15-10-16(12(2)8-17(15)23)22(28)21(27)20(26)19(25)18(11-24)29-22/h4-8,10,18-21,24-28H,3,9,11H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyCUWGLXRMLJHNNA-BDHVOXNPSA-N
XLogP1.53
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 66965725) is (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is CCc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)cc2Br)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is CUWGLXRMLJHNNA-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H27BrO6/c1-3-13-4-6-14(7-5-13)9-15-10-16(12(2)8-17(15)23)22(28)21(27)20(26)19(25)18(11-24)29-22/h4-8,10,18-21,24-28H,3,9,11H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 467.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-bromo-5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 66965725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).