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

C22H28O4 — CID 11559484

IUPAC(1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H28O4/c1-2-14-6-8-15(9-7-14)10-16-4-3-5-17(11-16)19-12-18(13-23)20(24)22(26)21(19)25/h3-9,11,18-26H,2,10,12-13H2,1H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyQFTZJLCYYMSCKG-TWGBQZSLSA-N
MW356.46 g/mol
LogP2.02
Rot. Bonds5

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

(1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11559484) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11559484
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H28O4/c1-2-14-6-8-15(9-7-14)10-16-4-3-5-17(11-16)19-12-18(13-23)20(24)22(26)21(19)25/h3-9,11,18-26H,2,10,12-13H2,1H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyQFTZJLCYYMSCKG-TWGBQZSLSA-N
XLogP2.02
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11559484) is (1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is CCc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of (1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is QFTZJLCYYMSCKG-TWGBQZSLSA-N. The full InChI is InChI=1S/C22H28O4/c1-2-14-6-8-15(9-7-14)10-16-4-3-5-17(11-16)19-12-18(13-23)20(24)22(26)21(19)25/h3-9,11,18-26H,2,10,12-13H2,1H3/t18-,19+,20-,21+,22+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 356.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11559484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).