(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H29NO5 — CID 134499035

IUPAC(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H29NO5/c1-24(2)18-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)11-17(18)10-13-3-4-14-5-6-15(14)9-13/h3-4,7-9,11,19-23,25-28H,5-6,10,12H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyREHDOKCGEWYQAR-ZQGJOIPISA-N
MW399.49 g/mol
LogP0.96
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134499035) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134499035
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H29NO5/c1-24(2)18-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)11-17(18)10-13-3-4-14-5-6-15(14)9-13/h3-4,7-9,11,19-23,25-28H,5-6,10,12H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyREHDOKCGEWYQAR-ZQGJOIPISA-N
XLogP0.96
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134499035) is (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CN(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is REHDOKCGEWYQAR-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H29NO5/c1-24(2)18-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)11-17(18)10-13-3-4-14-5-6-15(14)9-13/h3-4,7-9,11,19-23,25-28H,5-6,10,12H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 399.49 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-(dimethylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134499035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).