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

C21H23ClO6 — CID 134498420

IUPAC(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO6/c22-15-8-16(24)14(21-20(27)19(26)18(25)17(9-23)28-21)7-13(15)6-10-1-2-11-3-4-12(11)5-10/h1-2,5,7-8,17-21,23-27H,3-4,6,9H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyZESGSNGJBOXCCP-ADAARDCZSA-N
MW406.86 g/mol
LogP1.25
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chloro-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-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134498420) has the molecular formula C21H23ClO6 and a molecular weight of 406.86 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-chloro-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-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134498420
Molecular FormulaC21H23ClO6
Molecular Weight406.86 g/mol
Exact Mass406.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO6/c22-15-8-16(24)14(21-20(27)19(26)18(25)17(9-23)28-21)7-13(15)6-10-1-2-11-3-4-12(11)5-10/h1-2,5,7-8,17-21,23-27H,3-4,6,9H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyZESGSNGJBOXCCP-ADAARDCZSA-N
XLogP1.25
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 51.25
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-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

Bms-511926
CID 44580555
(2s,3r,4r,5s,6r)-2-(4-Chloro-3-(4-methoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol
CID 9800802
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101308
(1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol
CID 53494878
(1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol
CID 56672120
(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
Sglt1/2-IN-8
CID 134498389
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chloro-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134512337
(2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethoxybenzyl)-2-(2-methoxyethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46906469
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145962549
(2S,3R,4R,5S,6R)-2-[4-chloro-2-hydroxy-5-[(4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145963259
(2S,3R,4S,6S)-2-(4-chloro-3-(4-methoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol
CID 11596006

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-chloro-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-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134498420) is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chloro-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-chloro-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-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZESGSNGJBOXCCP-ADAARDCZSA-N. The full InChI is InChI=1S/C21H23ClO6/c22-15-8-16(24)14(21-20(27)19(26)18(25)17(9-23)28-21)7-13(15)6-10-1-2-11-3-4-12(11)5-10/h1-2,5,7-8,17-21,23-27H,3-4,6,9H2/t17-,18-,19+,20-,21+/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-chloro-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-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 406.86 g/mol, XLogP of 1.25, 4 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-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134498420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).