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

C21H26O6 — CID 10109940

IUPAC(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O6/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)26-21-20(25)19(24)18(23)17(12-22)27-21/h3-10,17-25H,2,11-12H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyRQVCVOSPASWLDD-YMQHIKHWSA-N
MW374.43 g/mol
LogP1.02
Rot. Bonds6

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

(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10109940) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10109940
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O6/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)26-21-20(25)19(24)18(23)17(12-22)27-21/h3-10,17-25H,2,11-12H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyRQVCVOSPASWLDD-YMQHIKHWSA-N
XLogP1.02
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 10181087
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-6-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10293636
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate
CID 91195732
(2R,3S,4S,5R,6S)-2-(methoxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 58191924
(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10156256
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10109940) is (2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RQVCVOSPASWLDD-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H26O6/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)26-21-20(25)19(24)18(23)17(12-22)27-21/h3-10,17-25H,2,11-12H2,1H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 374.43 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10109940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).