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

C23H28O7 — CID 134498382

IUPAC(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(OC)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H28O7/c1-28-17-10-18(29-2)16(23-22(27)21(26)20(25)19(11-24)30-23)9-15(17)8-12-3-4-13-5-6-14(13)7-12/h3-4,7,9-10,19-27H,5-6,8,11H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyLEPCCNITSOTMTI-ZQGJOIPISA-N
MW416.47 g/mol
LogP0.91
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2,4-dimethoxyphenyl]-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)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134498382) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2,4-dimethoxyphenyl]-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)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134498382
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(OC)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H28O7/c1-28-17-10-18(29-2)16(23-22(27)21(26)20(25)19(11-24)30-23)9-15(17)8-12-3-4-13-5-6-14(13)7-12/h3-4,7,9-10,19-27H,5-6,8,11H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyLEPCCNITSOTMTI-ZQGJOIPISA-N
XLogP0.91
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2,4-dimethoxyphenyl]-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-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2,4-dimethoxyphenyl]-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)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134498382) is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2,4-dimethoxyphenyl]-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)-2,4-dimethoxyphenyl]-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)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(OC)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)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LEPCCNITSOTMTI-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H28O7/c1-28-17-10-18(29-2)16(23-22(27)21(26)20(25)19(11-24)30-23)9-15(17)8-12-3-4-13-5-6-14(13)7-12/h3-4,7,9-10,19-27H,5-6,8,11H2,1-2H3/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)-2,4-dimethoxyphenyl]-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)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 416.47 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134498382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).