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

C22H26O7 — CID 134498364

IUPAC(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C22H26O7/c1-28-17-9-16(24)15(22-21(27)20(26)19(25)18(10-23)29-22)8-14(17)7-11-2-3-12-4-5-13(12)6-11/h2-3,6,8-9,18-27H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyYJXRHUOPRFSHGT-BDHVOXNPSA-N
MW402.44 g/mol
LogP0.61
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-hydroxy-4-methoxyphenyl]-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-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134498364) has the molecular formula C22H26O7 and a molecular weight of 402.44 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-hydroxy-4-methoxyphenyl]-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-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134498364
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C22H26O7/c1-28-17-9-16(24)15(22-21(27)20(26)19(25)18(10-23)29-22)8-14(17)7-11-2-3-12-4-5-13(12)6-11/h2-3,6,8-9,18-27H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyYJXRHUOPRFSHGT-BDHVOXNPSA-N
XLogP0.61
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-hydroxy-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-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-hydroxy-4-methoxyphenyl]-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-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134498364) is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-hydroxy-4-methoxyphenyl]-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-hydroxy-4-methoxyphenyl]-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-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(O)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-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YJXRHUOPRFSHGT-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H26O7/c1-28-17-9-16(24)15(22-21(27)20(26)19(25)18(10-23)29-22)8-14(17)7-11-2-3-12-4-5-13(12)6-11/h2-3,6,8-9,18-27H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/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-hydroxy-4-methoxyphenyl]-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-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 402.44 g/mol, XLogP of 0.61, 5 rotatable bonds, 5 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-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134498364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).