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

C23H28O6 — CID 134498886

IUPAC(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H28O6/c1-2-13-10-18(25)17(23-22(28)21(27)20(26)19(11-24)29-23)9-16(13)8-12-3-4-14-5-6-15(14)7-12/h3-4,7,9-10,19-28H,2,5-6,8,11H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyPJEAZUIBUWXFBS-ZQGJOIPISA-N
MW400.47 g/mol
LogP1.16
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134498886) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134498886
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H28O6/c1-2-13-10-18(25)17(23-22(28)21(27)20(26)19(11-24)29-23)9-16(13)8-12-3-4-14-5-6-15(14)7-12/h3-4,7,9-10,19-28H,2,5-6,8,11H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyPJEAZUIBUWXFBS-ZQGJOIPISA-N
XLogP1.16
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134498886) is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1cc(O)c([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-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PJEAZUIBUWXFBS-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H28O6/c1-2-13-10-18(25)17(23-22(28)21(27)20(26)19(11-24)29-23)9-16(13)8-12-3-4-14-5-6-15(14)7-12/h3-4,7,9-10,19-28H,2,5-6,8,11H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 400.47 g/mol, XLogP of 1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134498886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).