(2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol

C20H24O6 — CID 24831390

IUPAC(2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(-c2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)C3O)c2)cc1
InChIInChI=1S/C20H24O6/c1-3-25-15-9-7-12(8-10-15)13-5-4-6-14(11-13)19-17(22)16(21)18(23)20(24-2)26-19/h4-11,16-23H,3H2,1-2H3/t16-,17?,18+,19+,20?/m1/s1
InChIKeyKQVVKGCCRNPRJA-XGGXVBFMSA-N
MW360.41 g/mol
LogP1.88
Rot. Bonds5

About (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol

(2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 24831390) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol
PubChem CID24831390
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(-c2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)C3O)c2)cc1
InChIInChI=1S/C20H24O6/c1-3-25-15-9-7-12(8-10-15)13-5-4-6-14(11-13)19-17(22)16(21)18(23)20(24-2)26-19/h4-11,16-23H,3H2,1-2H3/t16-,17?,18+,19+,20?/m1/s1
InChIKeyKQVVKGCCRNPRJA-XGGXVBFMSA-N
XLogP1.88
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol (CID 24831390) is (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol is CCOc1ccc(-c2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)C3O)c2)cc1.
What is the InChIKey of (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is KQVVKGCCRNPRJA-XGGXVBFMSA-N. The full InChI is InChI=1S/C20H24O6/c1-3-25-15-9-7-12(8-10-15)13-5-4-6-14(11-13)19-17(22)16(21)18(23)20(24-2)26-19/h4-11,16-23H,3H2,1-2H3/t16-,17?,18+,19+,20?/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 360.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[3-(4-ethoxyphenyl)phenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 24831390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).