(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C23H30O4 — CID 11552441

IUPAC(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2ccc(C)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C23H30O4/c1-3-15-6-8-16(9-7-15)10-17-5-4-14(2)19(11-17)20-12-18(13-24)21(25)23(27)22(20)26/h4-9,11,18,20-27H,3,10,12-13H2,1-2H3/t18-,20+,21-,22+,23+/m1/s1
InChIKeyKEUQDWOMTXECKU-GMISPTPDSA-N
MW370.49 g/mol
LogP2.33
Rot. Bonds5

About (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11552441) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11552441
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2ccc(C)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C23H30O4/c1-3-15-6-8-16(9-7-15)10-17-5-4-14(2)19(11-17)20-12-18(13-24)21(25)23(27)22(20)26/h4-9,11,18,20-27H,3,10,12-13H2,1-2H3/t18-,20+,21-,22+,23+/m1/s1
InChIKeyKEUQDWOMTXECKU-GMISPTPDSA-N
XLogP2.33
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.33
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-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11552441) is (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is CCc1ccc(Cc2ccc(C)c([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-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is KEUQDWOMTXECKU-GMISPTPDSA-N. The full InChI is InChI=1S/C23H30O4/c1-3-15-6-8-16(9-7-15)10-17-5-4-14(2)19(11-17)20-12-18(13-24)21(25)23(27)22(20)26/h4-9,11,18,20-27H,3,10,12-13H2,1-2H3/t18-,20+,21-,22+,23+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 370.49 g/mol, XLogP of 2.33, 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-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11552441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).