(6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol

C16H15FO4 — CID 68733460

IUPAC(6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
SMILESOc1cc(O)c2c(c1)C[C@H](c1ccc(F)c(O)c1)[C@@H](O)C2
InChIInChI=1S/C16H15FO4/c17-13-2-1-8(5-16(13)21)11-4-9-3-10(18)6-14(19)12(9)7-15(11)20/h1-3,5-6,11,15,18-21H,4,7H2/t11-,15+/m1/s1
InChIKeyLNUKQDCIHHDVGM-ABAIWWIYSA-N
MW290.29 g/mol
LogP2.19
Rot. Bonds1

About (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol

(6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol (PubChem CID 68733460) has the molecular formula C16H15FO4 and a molecular weight of 290.29 g/mol. Its IUPAC name is (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol.

Molecular Properties

Compound Name(6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
PubChem CID68733460
Molecular FormulaC16H15FO4
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name(6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
SMILESOc1cc(O)c2c(c1)C[C@H](c1ccc(F)c(O)c1)[C@@H](O)C2
InChIInChI=1S/C16H15FO4/c17-13-2-1-8(5-16(13)21)11-4-9-3-10(18)6-14(19)12(9)7-15(11)20/h1-3,5-6,11,15,18-21H,4,7H2/t11-,15+/m1/s1
InChIKeyLNUKQDCIHHDVGM-ABAIWWIYSA-N
XLogP2.19
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
The IUPAC name of (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol (CID 68733460) is (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol.
What is the SMILES notation for (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
The canonical SMILES for (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol is Oc1cc(O)c2c(c1)C[C@H](c1ccc(F)c(O)c1)[C@@H](O)C2.
What is the InChIKey of (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
The InChIKey is LNUKQDCIHHDVGM-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H15FO4/c17-13-2-1-8(5-16(13)21)11-4-9-3-10(18)6-14(19)12(9)7-15(11)20/h1-3,5-6,11,15,18-21H,4,7H2/t11-,15+/m1/s1.
What are the key properties of (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
(6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol has a molecular weight of 290.29 g/mol, XLogP of 2.19, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol is sourced from PubChem (CID 68733460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).