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

C21H26O5 — CID 11639042

IUPAC(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O5/c1-13-6-8-14(9-7-13)10-15-4-2-3-5-17(15)26-18-11-16(12-22)19(23)21(25)20(18)24/h2-9,16,18-25H,10-12H2,1H3/t16-,18-,19-,20+,21+/m1/s1
InChIKeyIZXUYFOLDDSLJP-JFHUYLGKSA-N
MW358.43 g/mol
LogP1.43
Rot. Bonds5

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

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (PubChem CID 11639042) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
PubChem CID11639042
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O5/c1-13-6-8-14(9-7-13)10-15-4-2-3-5-17(15)26-18-11-16(12-22)19(23)21(25)20(18)24/h2-9,16,18-25H,10-12H2,1H3/t16-,18-,19-,20+,21+/m1/s1
InChIKeyIZXUYFOLDDSLJP-JFHUYLGKSA-N
XLogP1.43
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (CID 11639042) is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is Cc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The InChIKey is IZXUYFOLDDSLJP-JFHUYLGKSA-N. The full InChI is InChI=1S/C21H26O5/c1-13-6-8-14(9-7-13)10-15-4-2-3-5-17(15)26-18-11-16(12-22)19(23)21(25)20(18)24/h2-9,16,18-25H,10-12H2,1H3/t16-,18-,19-,20+,21+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol has a molecular weight of 358.43 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is sourced from PubChem (CID 11639042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).