(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol

C23H30O6 — CID 56599351

IUPAC(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@]3(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H30O6/c1-4-28-18-9-6-15(7-10-18)11-16-12-17(8-5-14(16)2)23(3)22(27)21(26)20(25)19(13-24)29-23/h5-10,12,19-22,24-27H,4,11,13H2,1-3H3/t19-,20+,21-,22+,23+/m0/s1
InChIKeyHUXUDGNEOONSPO-JFDBCFPISA-N
MW402.49 g/mol
LogP1.67
Rot. Bonds6

About (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol

(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol (PubChem CID 56599351) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
PubChem CID56599351
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@]3(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H30O6/c1-4-28-18-9-6-15(7-10-18)11-16-12-17(8-5-14(16)2)23(3)22(27)21(26)20(25)19(13-24)29-23/h5-10,12,19-22,24-27H,4,11,13H2,1-3H3/t19-,20+,21-,22+,23+/m0/s1
InChIKeyHUXUDGNEOONSPO-JFDBCFPISA-N
XLogP1.67
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
CID 154632669
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 67131591
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 58452231
(1S,2S,3S,4S,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(1S,2S,3S,4R,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 159285886
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
(5R,6S,7S)-3a-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
CID 154632673
(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
CID 145042029
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol
CID 59467879
(2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 59460347
(2R,3R,4R,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412884

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol (CID 56599351) is (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@]3(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.
What is the InChIKey of (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The InChIKey is HUXUDGNEOONSPO-JFDBCFPISA-N. The full InChI is InChI=1S/C23H30O6/c1-4-28-18-9-6-15(7-10-18)11-16-12-17(8-5-14(16)2)23(3)22(27)21(26)20(25)19(13-24)29-23/h5-10,12,19-22,24-27H,4,11,13H2,1-3H3/t19-,20+,21-,22+,23+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol has a molecular weight of 402.49 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol is sourced from PubChem (CID 56599351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).