(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol

C22H24N2O7 — CID 71730796

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol
SMILESCOc1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1-c1ccc(-c2nnc(C)o2)cc1
InChIInChI=1S/C22H24N2O7/c1-11-23-24-22(30-11)13-5-3-12(4-6-13)15-9-14(7-8-16(15)29-2)21-20(28)19(27)18(26)17(10-25)31-21/h3-9,17-21,25-28H,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyKLLROFOIEHJZRX-CRSSMBPESA-N
MW428.44 g/mol
LogP1.24
Rot. Bonds5

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol (PubChem CID 71730796) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol
PubChem CID71730796
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol
SMILESCOc1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1-c1ccc(-c2nnc(C)o2)cc1
InChIInChI=1S/C22H24N2O7/c1-11-23-24-22(30-11)13-5-3-12(4-6-13)15-9-14(7-8-16(15)29-2)21-20(28)19(27)18(26)17(10-25)31-21/h3-9,17-21,25-28H,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyKLLROFOIEHJZRX-CRSSMBPESA-N
XLogP1.24
TPSA138.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123566953
2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123968321
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
CID 123509847
2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
CID 58786224
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 123892093
4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one
CID 123911726
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98116165
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162976061

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol (CID 71730796) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol is COc1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1-c1ccc(-c2nnc(C)o2)cc1.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol?
The InChIKey is KLLROFOIEHJZRX-CRSSMBPESA-N. The full InChI is InChI=1S/C22H24N2O7/c1-11-23-24-22(30-11)13-5-3-12(4-6-13)15-9-14(7-8-16(15)29-2)21-20(28)19(27)18(26)17(10-25)31-21/h3-9,17-21,25-28H,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol has a molecular weight of 428.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 71730796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).