(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol

C20H24O6 — CID 11631863

IUPAC(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24O6/c21-11-14-10-17(19(24)20(25)18(14)23)26-16-4-2-1-3-13(16)9-12-5-7-15(22)8-6-12/h1-8,14,17-25H,9-11H2/t14-,17-,18-,19+,20+/m1/s1
InChIKeyUEAZXOKIWVKQGJ-SBUWESJJSA-N
MW360.41 g/mol
LogP0.83
Rot. Bonds5

About (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (PubChem CID 11631863) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
PubChem CID11631863
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24O6/c21-11-14-10-17(19(24)20(25)18(14)23)26-16-4-2-1-3-13(16)9-12-5-7-15(22)8-6-12/h1-8,14,17-25H,9-11H2/t14-,17-,18-,19+,20+/m1/s1
InChIKeyUEAZXOKIWVKQGJ-SBUWESJJSA-N
XLogP0.83
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (CID 11631863) is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The InChIKey is UEAZXOKIWVKQGJ-SBUWESJJSA-N. The full InChI is InChI=1S/C20H24O6/c21-11-14-10-17(19(24)20(25)18(14)23)26-16-4-2-1-3-13(16)9-12-5-7-15(22)8-6-12/h1-8,14,17-25H,9-11H2/t14-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol has a molecular weight of 360.41 g/mol, XLogP of 0.83, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is sourced from PubChem (CID 11631863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).