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

C24H28O6 — CID 134498441

IUPAC(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-cyclopropyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(C3CC3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H28O6/c25-11-20-21(27)22(28)23(29)24(30-20)18-9-16(17(10-19(18)26)14-4-5-14)8-12-1-2-13-3-6-15(13)7-12/h1-2,7,9-10,14,20-29H,3-6,8,11H2/t20-,21-,22+,23-,24+/m1/s1
InChIKeyOWLLIDBVVLAUQG-SJSRKZJXSA-N
MW412.48 g/mol
LogP1.47
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-cyclopropyl-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-cyclopropyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134498441) has the molecular formula C24H28O6 and a molecular weight of 412.48 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-cyclopropyl-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-cyclopropyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134498441
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-cyclopropyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(C3CC3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H28O6/c25-11-20-21(27)22(28)23(29)24(30-20)18-9-16(17(10-19(18)26)14-4-5-14)8-12-1-2-13-3-6-15(13)7-12/h1-2,7,9-10,14,20-29H,3-6,8,11H2/t20-,21-,22+,23-,24+/m1/s1
InChIKeyOWLLIDBVVLAUQG-SJSRKZJXSA-N
XLogP1.47
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.47
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-cyclopropyl-2-hydroxyphenyl]-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)-4-cyclopropyl-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-cyclopropyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134498441) is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(C3CC3)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-cyclopropyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OWLLIDBVVLAUQG-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H28O6/c25-11-20-21(27)22(28)23(29)24(30-20)18-9-16(17(10-19(18)26)14-4-5-14)8-12-1-2-13-3-6-15(13)7-12/h1-2,7,9-10,14,20-29H,3-6,8,11H2/t20-,21-,22+,23-,24+/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-cyclopropyl-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-cyclopropyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 412.48 g/mol, XLogP of 1.47, 5 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-cyclopropyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134498441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).