(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one

C22H26O6 — CID 145042029

IUPAC(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)C(=O)C3O)ccc2C)cc1
InChIInChI=1S/C22H26O6/c1-3-27-17-8-5-14(6-9-17)10-16-11-15(7-4-13(16)2)22-21(26)20(25)19(24)18(12-23)28-22/h4-9,11,18-19,21-24,26H,3,10,12H2,1-2H3/t18-,19+,21?,22+/m1/s1
InChIKeyBTTHEAMDSXMBQD-DMZAVKPHSA-N
MW386.44 g/mol
LogP1.71
Rot. Bonds6

About (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one

(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one (PubChem CID 145042029) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one.

Molecular Properties

Compound Name(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
PubChem CID145042029
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)C(=O)C3O)ccc2C)cc1
InChIInChI=1S/C22H26O6/c1-3-27-17-8-5-14(6-9-17)10-16-11-15(7-4-13(16)2)22-21(26)20(25)19(24)18(12-23)28-22/h4-9,11,18-19,21-24,26H,3,10,12H2,1-2H3/t18-,19+,21?,22+/m1/s1
InChIKeyBTTHEAMDSXMBQD-DMZAVKPHSA-N
XLogP1.71
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
CID 145042152
(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
CID 175600530
(2R,3R,4R,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412884
(2S,3R,4R,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412797
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?
The IUPAC name of (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one (CID 145042029) is (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one.
What is the SMILES notation for (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?
The canonical SMILES for (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)C(=O)C3O)ccc2C)cc1.
What is the InChIKey of (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?
The InChIKey is BTTHEAMDSXMBQD-DMZAVKPHSA-N. The full InChI is InChI=1S/C22H26O6/c1-3-27-17-8-5-14(6-9-17)10-16-11-15(7-4-13(16)2)22-21(26)20(25)19(24)18(12-23)28-22/h4-9,11,18-19,21-24,26H,3,10,12H2,1-2H3/t18-,19+,21?,22+/m1/s1.
What are the key properties of (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?
(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one has a molecular weight of 386.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one is sourced from PubChem (CID 145042029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).