(2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

C24H28O6 — CID 163931297

IUPAC(2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
SMILESC#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](OC)C(O)[C@H]2O)cc1Cc1ccc(OCC)cc1
InChIInChI=1S/C24H28O6/c1-4-16-8-9-17(23-21(26)22(27)24(28-3)20(14-25)30-23)13-18(16)12-15-6-10-19(11-7-15)29-5-2/h1,6-11,13,20-27H,5,12,14H2,2-3H3/t20-,21-,22?,23+,24-/m1/s1
InChIKeyRIWRMWPPFSRFSZ-BHJRHKJSSA-N
MW412.48 g/mol
LogP1.83
Rot. Bonds7

About (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

(2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (PubChem CID 163931297) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
PubChem CID163931297
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
SMILESC#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](OC)C(O)[C@H]2O)cc1Cc1ccc(OCC)cc1
InChIInChI=1S/C24H28O6/c1-4-16-8-9-17(23-21(26)22(27)24(28-3)20(14-25)30-23)13-18(16)12-15-6-10-19(11-7-15)29-5-2/h1,6-11,13,20-27H,5,12,14H2,2-3H3/t20-,21-,22?,23+,24-/m1/s1
InChIKeyRIWRMWPPFSRFSZ-BHJRHKJSSA-N
XLogP1.83
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol 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

(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409
(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,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]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(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
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(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
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
The IUPAC name of (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (CID 163931297) is (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.
What is the SMILES notation for (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
The canonical SMILES for (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is C#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](OC)C(O)[C@H]2O)cc1Cc1ccc(OCC)cc1.
What is the InChIKey of (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
The InChIKey is RIWRMWPPFSRFSZ-BHJRHKJSSA-N. The full InChI is InChI=1S/C24H28O6/c1-4-16-8-9-17(23-21(26)22(27)24(28-3)20(14-25)30-23)13-18(16)12-15-6-10-19(11-7-15)29-5-2/h1,6-11,13,20-27H,5,12,14H2,2-3H3/t20-,21-,22?,23+,24-/m1/s1.
What are the key properties of (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
(2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol has a molecular weight of 412.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is sourced from PubChem (CID 163931297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).