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

C23H30O5 — CID 11596174

IUPAC(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2ccc(OC)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C23H30O5/c1-3-14-4-6-15(7-5-14)10-16-8-9-20(28-2)18(11-16)19-12-17(13-24)21(25)23(27)22(19)26/h4-9,11,17,19,21-27H,3,10,12-13H2,1-2H3/t17-,19+,21-,22+,23+/m1/s1
InChIKeyRAYPQIFWKYQIKX-HTKBXHQZSA-N
MW386.49 g/mol
LogP2.03
Rot. Bonds6

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

(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11596174) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11596174
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2ccc(OC)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C23H30O5/c1-3-14-4-6-15(7-5-14)10-16-8-9-20(28-2)18(11-16)19-12-17(13-24)21(25)23(27)22(19)26/h4-9,11,17,19,21-27H,3,10,12-13H2,1-2H3/t17-,19+,21-,22+,23+/m1/s1
InChIKeyRAYPQIFWKYQIKX-HTKBXHQZSA-N
XLogP2.03
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11596174) is (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is CCc1ccc(Cc2ccc(OC)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-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is RAYPQIFWKYQIKX-HTKBXHQZSA-N. The full InChI is InChI=1S/C23H30O5/c1-3-14-4-6-15(7-5-14)10-16-8-9-20(28-2)18(11-16)19-12-17(13-24)21(25)23(27)22(19)26/h4-9,11,17,19,21-27H,3,10,12-13H2,1-2H3/t17-,19+,21-,22+,23+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 386.49 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11596174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).