(2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol

C20H24O6 — CID 10021418

IUPAC(2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol
SMILESCc1cc(C(O)c2ccccc2C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H24O6/c1-11-5-3-4-6-14(11)17(22)13-7-8-16(12(2)9-13)26-20-19(24)18(23)15(21)10-25-20/h3-9,15,17-24H,10H2,1-2H3/t15-,17?,18+,19-,20+/m1/s1
InChIKeyDCFUVYQRGVTYRB-IFNDBITQSA-N
MW360.41 g/mol
LogP1.20
Rot. Bonds4

About (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol (PubChem CID 10021418) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol
PubChem CID10021418
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol
SMILESCc1cc(C(O)c2ccccc2C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H24O6/c1-11-5-3-4-6-14(11)17(22)13-7-8-16(12(2)9-13)26-20-19(24)18(23)15(21)10-25-20/h3-9,15,17-24H,10H2,1-2H3/t15-,17?,18+,19-,20+/m1/s1
InChIKeyDCFUVYQRGVTYRB-IFNDBITQSA-N
XLogP1.20
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol (CID 10021418) is (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol is Cc1cc(C(O)c2ccccc2C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol?
The InChIKey is DCFUVYQRGVTYRB-IFNDBITQSA-N. The full InChI is InChI=1S/C20H24O6/c1-11-5-3-4-6-14(11)17(22)13-7-8-16(12(2)9-13)26-20-19(24)18(23)15(21)10-25-20/h3-9,15,17-24H,10H2,1-2H3/t15-,17?,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol has a molecular weight of 360.41 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[4-[hydroxy-(2-methylphenyl)methyl]-2-methylphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 10021418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).