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

C23H30O5 — CID 11531141

IUPAC(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESCCCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H30O5/c1-2-5-15-8-10-16(11-9-15)12-17-6-3-4-7-19(17)28-20-13-18(14-24)21(25)23(27)22(20)26/h3-4,6-11,18,20-27H,2,5,12-14H2,1H3/t18-,20-,21-,22+,23+/m1/s1
InChIKeySXEBWNXCGXKJLI-FXILAVBZSA-N
MW386.49 g/mol
LogP2.07
Rot. Bonds7

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

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (PubChem CID 11531141) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
PubChem CID11531141
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESCCCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H30O5/c1-2-5-15-8-10-16(11-9-15)12-17-6-3-4-7-19(17)28-20-13-18(14-24)21(25)23(27)22(20)26/h3-4,6-11,18,20-27H,2,5,12-14H2,1H3/t18-,20-,21-,22+,23+/m1/s1
InChIKeySXEBWNXCGXKJLI-FXILAVBZSA-N
XLogP2.07
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.07
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-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (CID 11531141) is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is CCCc1ccc(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-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The InChIKey is SXEBWNXCGXKJLI-FXILAVBZSA-N. The full InChI is InChI=1S/C23H30O5/c1-2-5-15-8-10-16(11-9-15)12-17-6-3-4-7-19(17)28-20-13-18(14-24)21(25)23(27)22(20)26/h3-4,6-11,18,20-27H,2,5,12-14H2,1H3/t18-,20-,21-,22+,23+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol has a molecular weight of 386.49 g/mol, XLogP of 2.07, 7 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-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is sourced from PubChem (CID 11531141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).