(2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol

C21H26O5 — CID 59460347

IUPAC(2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
SMILESCc1ccc(Cc2ccccc2)cc1[C@]1(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H26O5/c1-13-8-9-15(10-14-6-4-3-5-7-14)11-16(13)21(2)20(25)19(24)18(23)17(12-22)26-21/h3-9,11,17-20,22-25H,10,12H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyJUWLDBHJUWZHAW-ADAARDCZSA-N
MW358.43 g/mol
LogP1.27
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol (PubChem CID 59460347) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
PubChem CID59460347
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
SMILESCc1ccc(Cc2ccccc2)cc1[C@]1(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H26O5/c1-13-8-9-15(10-14-6-4-3-5-7-14)11-16(13)21(2)20(25)19(24)18(23)17(12-22)26-21/h3-9,11,17-20,22-25H,10,12H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyJUWLDBHJUWZHAW-ADAARDCZSA-N
XLogP1.27
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol with MolForge

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Related Compounds

5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 58555128
(3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one
CID 169098183
(5R)-5-(hydroxymethyl)-2-methyl-2-phenyloxolane-3,4-diol
CID 70798995
(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 56599351
(2R,3R,4S,5S,6R)-2-[5-[(4-ethynylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 86605981
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11676456
(3'R,4'S,5'S,6'R)-5-[(4-cyclopropylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11516840
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 25025209
methyl 3-benzyl-2-[[4-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate
CID 69382156
(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 163770687
(3S,3'R,4'S,5'S)-5-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 138749007
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 15089071

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol (CID 59460347) is (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol is Cc1ccc(Cc2ccccc2)cc1[C@]1(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The InChIKey is JUWLDBHJUWZHAW-ADAARDCZSA-N. The full InChI is InChI=1S/C21H26O5/c1-13-8-9-15(10-14-6-4-3-5-7-14)11-16(13)21(2)20(25)19(24)18(23)17(12-22)26-21/h3-9,11,17-20,22-25H,10,12H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol has a molecular weight of 358.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol is sourced from PubChem (CID 59460347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).