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

C23H28O6 — CID 134499046

IUPAC(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H28O6/c1-12-7-18(28-2)17(23-22(27)21(26)20(25)19(11-24)29-23)10-16(12)9-13-3-4-14-5-6-15(14)8-13/h3-4,7-8,10,19-27H,5-6,9,11H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyLRWWCKQCHSVATE-ZQGJOIPISA-N
MW400.47 g/mol
LogP1.21
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-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-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134499046) 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)-2-methoxy-4-methylphenyl]-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-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134499046
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)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H28O6/c1-12-7-18(28-2)17(23-22(27)21(26)20(25)19(11-24)29-23)10-16(12)9-13-3-4-14-5-6-15(14)8-13/h3-4,7-8,10,19-27H,5-6,9,11H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyLRWWCKQCHSVATE-ZQGJOIPISA-N
XLogP1.21
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-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-methoxy-4-methylphenyl]-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-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134499046) is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-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-methoxy-4-methylphenyl]-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-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)[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)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LRWWCKQCHSVATE-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H28O6/c1-12-7-18(28-2)17(23-22(27)21(26)20(25)19(11-24)29-23)10-16(12)9-13-3-4-14-5-6-15(14)8-13/h3-4,7-8,10,19-27H,5-6,9,11H2,1-2H3/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-methoxy-4-methylphenyl]-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-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 400.47 g/mol, XLogP of 1.21, 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-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134499046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).