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

C24H32O7 — CID 11510297

IUPAC(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESCCc1ccc(Cc2cc([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIInChI=1S/C24H32O7/c1-4-14-5-7-15(8-6-14)9-16-10-18(20(31-3)11-19(16)30-2)24(29)12-17(13-25)21(26)22(27)23(24)28/h5-8,10-11,17,21-23,25-29H,4,9,12-13H2,1-3H3/t17-,21-,22+,23-,24-/m1/s1
InChIKeyYBDASUYOOMCJRA-ASDZUOGYSA-N
MW432.51 g/mol
LogP1.14
Rot. Bonds7

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

(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (PubChem CID 11510297) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
PubChem CID11510297
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESCCc1ccc(Cc2cc([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIInChI=1S/C24H32O7/c1-4-14-5-7-15(8-6-14)9-16-10-18(20(31-3)11-19(16)30-2)24(29)12-17(13-25)21(26)22(27)23(24)28/h5-8,10-11,17,21-23,25-29H,4,9,12-13H2,1-3H3/t17-,21-,22+,23-,24-/m1/s1
InChIKeyYBDASUYOOMCJRA-ASDZUOGYSA-N
XLogP1.14
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (CID 11510297) is (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is CCc1ccc(Cc2cc([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1.
What is the InChIKey of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The InChIKey is YBDASUYOOMCJRA-ASDZUOGYSA-N. The full InChI is InChI=1S/C24H32O7/c1-4-14-5-7-15(8-6-14)9-16-10-18(20(31-3)11-19(16)30-2)24(29)12-17(13-25)21(26)22(27)23(24)28/h5-8,10-11,17,21-23,25-29H,4,9,12-13H2,1-3H3/t17-,21-,22+,23-,24-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol has a molecular weight of 432.51 g/mol, XLogP of 1.14, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 11510297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).