(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol

C22H28O5 — CID 10237256

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
SMILESCC(C)c1ccccc1Cc1cccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C22H28O5/c1-13(2)17-9-4-3-7-15(17)10-14-6-5-8-16(11-14)22-21(26)20(25)19(24)18(12-23)27-22/h3-9,11,13,18-26H,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyBNPVRKQQNOPAIO-BDHVOXNPSA-N
MW372.46 g/mol
LogP1.92
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 10237256) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID10237256
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
SMILESCC(C)c1ccccc1Cc1cccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C22H28O5/c1-13(2)17-9-4-3-7-15(17)10-14-6-5-8-16(11-14)22-21(26)20(25)19(24)18(12-23)27-22/h3-9,11,13,18-26H,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyBNPVRKQQNOPAIO-BDHVOXNPSA-N
XLogP1.92
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 163888437
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide
CID 10173356
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843377
1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
CID 173468215
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923
2-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol (CID 10237256) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol is CC(C)c1ccccc1Cc1cccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is BNPVRKQQNOPAIO-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H28O5/c1-13(2)17-9-4-3-7-15(17)10-14-6-5-8-16(11-14)22-21(26)20(25)19(24)18(12-23)27-22/h3-9,11,13,18-26H,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 372.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 10237256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).