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

C24H32O6 — CID 11524511

IUPAC(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIInChI=1S/C24H32O6/c1-4-14-5-7-15(8-6-14)9-16-10-18(21(30-3)12-20(16)29-2)19-11-17(13-25)22(26)24(28)23(19)27/h5-8,10,12,17,19,22-28H,4,9,11,13H2,1-3H3/t17-,19+,22-,23+,24+/m1/s1
InChIKeyWKVPTVMGLXDFTB-OTBWLPETSA-N
MW416.51 g/mol
LogP2.04
Rot. Bonds7

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

(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11524511) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11524511
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIInChI=1S/C24H32O6/c1-4-14-5-7-15(8-6-14)9-16-10-18(21(30-3)12-20(16)29-2)19-11-17(13-25)22(26)24(28)23(19)27/h5-8,10,12,17,19,22-28H,4,9,11,13H2,1-3H3/t17-,19+,22-,23+,24+/m1/s1
InChIKeyWKVPTVMGLXDFTB-OTBWLPETSA-N
XLogP2.04
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11524511) is (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is CCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1.
What is the InChIKey of (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is WKVPTVMGLXDFTB-OTBWLPETSA-N. The full InChI is InChI=1S/C24H32O6/c1-4-14-5-7-15(8-6-14)9-16-10-18(21(30-3)12-20(16)29-2)19-11-17(13-25)22(26)24(28)23(19)27/h5-8,10,12,17,19,22-28H,4,9,11,13H2,1-3H3/t17-,19+,22-,23+,24+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 416.51 g/mol, XLogP of 2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11524511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).