(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H30O6 — CID 46881659

IUPAC(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H30O6/c1-3-15-6-8-16(9-7-15)10-18-11-17(5-4-14(18)2)13-28-23-22(27)21(26)20(25)19(12-24)29-23/h4-9,11,19-27H,3,10,12-13H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyGFMWQSLNMOIWEQ-XNBWIAOKSA-N
MW402.49 g/mol
LogP1.46
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46881659) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46881659
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H30O6/c1-3-15-6-8-16(9-7-15)10-18-11-17(5-4-14(18)2)13-28-23-22(27)21(26)20(25)19(12-24)29-23/h4-9,11,19-27H,3,10,12-13H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyGFMWQSLNMOIWEQ-XNBWIAOKSA-N
XLogP1.46
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46881659) is (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GFMWQSLNMOIWEQ-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H30O6/c1-3-15-6-8-16(9-7-15)10-18-11-17(5-4-14(18)2)13-28-23-22(27)21(26)20(25)19(12-24)29-23/h4-9,11,19-27H,3,10,12-13H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 402.49 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-4-methylphenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46881659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).