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

C21H26O7 — CID 68989703

IUPAC(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol
SMILESCOc1ccc(Cc2ccccc2O[C@H]2O[C@H](CO)[C@@](C)(O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O7/c1-21(25)17(12-22)28-20(18(23)19(21)24)27-16-6-4-3-5-14(16)11-13-7-9-15(26-2)10-8-13/h3-10,17-20,22-25H,11-12H2,1-2H3/t17-,18-,19-,20+,21-/m1/s1
InChIKeyAOWHABGASLUDLS-SSSFQFABSA-N
MW390.43 g/mol
LogP0.85
Rot. Bonds6

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

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol (PubChem CID 68989703) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol
PubChem CID68989703
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol
SMILESCOc1ccc(Cc2ccccc2O[C@H]2O[C@H](CO)[C@@](C)(O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O7/c1-21(25)17(12-22)28-20(18(23)19(21)24)27-16-6-4-3-5-14(16)11-13-7-9-15(26-2)10-8-13/h3-10,17-20,22-25H,11-12H2,1-2H3/t17-,18-,19-,20+,21-/m1/s1
InChIKeyAOWHABGASLUDLS-SSSFQFABSA-N
XLogP0.85
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol (CID 68989703) is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol is COc1ccc(Cc2ccccc2O[C@H]2O[C@H](CO)[C@@](C)(O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol?
The InChIKey is AOWHABGASLUDLS-SSSFQFABSA-N. The full InChI is InChI=1S/C21H26O7/c1-21(25)17(12-22)28-20(18(23)19(21)24)27-16-6-4-3-5-14(16)11-13-7-9-15(26-2)10-8-13/h3-10,17-20,22-25H,11-12H2,1-2H3/t17-,18-,19-,20+,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol?
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol has a molecular weight of 390.43 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol is sourced from PubChem (CID 68989703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).