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

C21H26O6 — CID 24831388

IUPAC(2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C21H26O6/c1-3-26-16-9-7-13(8-10-16)11-14-5-4-6-15(12-14)20-18(23)17(22)19(24)21(25-2)27-20/h4-10,12,17-24H,3,11H2,1-2H3/t17-,18-,19+,20+,21?/m1/s1
InChIKeyHUUIJUQVHFPDNW-AUGMSIGLSA-N
MW374.43 g/mol
LogP1.80
Rot. Bonds6

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

(2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 24831388) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol
PubChem CID24831388
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C21H26O6/c1-3-26-16-9-7-13(8-10-16)11-14-5-4-6-15(12-14)20-18(23)17(22)19(24)21(25-2)27-20/h4-10,12,17-24H,3,11H2,1-2H3/t17-,18-,19+,20+,21?/m1/s1
InChIKeyHUUIJUQVHFPDNW-AUGMSIGLSA-N
XLogP1.80
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.80
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)methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol (CID 24831388) is (2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol is CCOc1ccc(Cc2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of (2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is HUUIJUQVHFPDNW-AUGMSIGLSA-N. The full InChI is InChI=1S/C21H26O6/c1-3-26-16-9-7-13(8-10-16)11-14-5-4-6-15(12-14)20-18(23)17(22)19(24)21(25-2)27-20/h4-10,12,17-24H,3,11H2,1-2H3/t17-,18-,19+,20+,21?/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 374.43 g/mol, XLogP of 1.80, 6 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)methyl]phenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 24831388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).