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

C21H23ClO5 — CID 134498386

IUPAC(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)CC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO5/c22-16-6-5-14(21-20(26)19(25)18(24)17(10-23)27-21)9-15(16)8-11-1-2-12-3-4-13(12)7-11/h1-2,5-7,9,17-21,23-26H,3-4,8,10H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyKNGPLHJXWZKDIO-ADAARDCZSA-N
MW390.86 g/mol
LogP1.54
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chlorophenyl]-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-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134498386) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 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-chlorophenyl]-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-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134498386
Molecular FormulaC21H23ClO5
Molecular Weight390.86 g/mol
Exact Mass390.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)CC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO5/c22-16-6-5-14(21-20(26)19(25)18(24)17(10-23)27-21)9-15(16)8-11-1-2-12-3-4-13(12)7-11/h1-2,5-7,9,17-21,23-26H,3-4,8,10H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyKNGPLHJXWZKDIO-ADAARDCZSA-N
XLogP1.54
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chlorophenyl]-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-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chlorophenyl]-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-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134498386) is (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chlorophenyl]-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-chlorophenyl]-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-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)CC4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KNGPLHJXWZKDIO-ADAARDCZSA-N. The full InChI is InChI=1S/C21H23ClO5/c22-16-6-5-14(21-20(26)19(25)18(24)17(10-23)27-21)9-15(16)8-11-1-2-12-3-4-13(12)7-11/h1-2,5-7,9,17-21,23-26H,3-4,8,10H2/t17-,18-,19+,20-,21+/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-chlorophenyl]-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-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 390.86 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 5 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-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134498386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).