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

C22H26O6 — CID 134498384

IUPAC(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C22H26O6/c1-27-17-7-6-15(22-21(26)20(25)19(24)18(11-23)28-22)10-16(17)9-12-2-3-13-4-5-14(13)8-12/h2-3,6-8,10,18-26H,4-5,9,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyWIOZAIFDQBJHBM-BDHVOXNPSA-N
MW386.44 g/mol
LogP0.90
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxyphenyl]-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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134498384) has the molecular formula C22H26O6 and a molecular weight of 386.44 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-methoxyphenyl]-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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134498384
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C22H26O6/c1-27-17-7-6-15(22-21(26)20(25)19(24)18(11-23)28-22)10-16(17)9-12-2-3-13-4-5-14(13)8-12/h2-3,6-8,10,18-26H,4-5,9,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyWIOZAIFDQBJHBM-BDHVOXNPSA-N
XLogP0.90
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 50.90
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-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134498384) is (2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc([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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WIOZAIFDQBJHBM-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H26O6/c1-27-17-7-6-15(22-21(26)20(25)19(24)18(11-23)28-22)10-16(17)9-12-2-3-13-4-5-14(13)8-12/h2-3,6-8,10,18-26H,4-5,9,11H2,1H3/t18-,19-,20+,21-,22+/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-methoxyphenyl]-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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 386.44 g/mol, XLogP of 0.90, 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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134498384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).