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

C22H25FO5 — CID 134498427

IUPAC(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-fluoro-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(F)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C22H25FO5/c1-11-6-17(23)16(22-21(27)20(26)19(25)18(10-24)28-22)9-15(11)8-12-2-3-13-4-5-14(13)7-12/h2-3,6-7,9,18-22,24-27H,4-5,8,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyUMSBDPHIVZPRJS-BDHVOXNPSA-N
MW388.44 g/mol
LogP1.34
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-fluoro-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-fluoro-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134498427) has the molecular formula C22H25FO5 and a molecular weight of 388.44 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-fluoro-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-fluoro-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134498427
Molecular FormulaC22H25FO5
Molecular Weight388.44 g/mol
Exact Mass388.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-fluoro-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(F)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C22H25FO5/c1-11-6-17(23)16(22-21(27)20(26)19(25)18(10-24)28-22)9-15(11)8-12-2-3-13-4-5-14(13)7-12/h2-3,6-7,9,18-22,24-27H,4-5,8,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyUMSBDPHIVZPRJS-BDHVOXNPSA-N
XLogP1.34
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-fluoro-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-fluoro-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-fluoro-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134498427) is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-fluoro-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-fluoro-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-fluoro-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(F)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-fluoro-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UMSBDPHIVZPRJS-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H25FO5/c1-11-6-17(23)16(22-21(27)20(26)19(25)18(10-24)28-22)9-15(11)8-12-2-3-13-4-5-14(13)7-12/h2-3,6-7,9,18-22,24-27H,4-5,8,10H2,1H3/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-fluoro-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-fluoro-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 388.44 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 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-fluoro-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134498427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).