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

C23H30O6 — CID 11509608

IUPAC(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESCCc1ccc(Cc2ccc(OC)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C23H30O6/c1-3-14-4-6-15(7-5-14)10-16-8-9-19(29-2)18(11-16)23(28)12-17(13-24)20(25)21(26)22(23)27/h4-9,11,17,20-22,24-28H,3,10,12-13H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1
InChIKeyZVSKJUCHFDRXDN-LDBVRRDLSA-N
MW402.49 g/mol
LogP1.13
Rot. Bonds6

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

(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (PubChem CID 11509608) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
PubChem CID11509608
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESCCc1ccc(Cc2ccc(OC)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C23H30O6/c1-3-14-4-6-15(7-5-14)10-16-8-9-19(29-2)18(11-16)23(28)12-17(13-24)20(25)21(26)22(23)27/h4-9,11,17,20-22,24-28H,3,10,12-13H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1
InChIKeyZVSKJUCHFDRXDN-LDBVRRDLSA-N
XLogP1.13
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (CID 11509608) is (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-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-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is CCc1ccc(Cc2ccc(OC)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The InChIKey is ZVSKJUCHFDRXDN-LDBVRRDLSA-N. The full InChI is InChI=1S/C23H30O6/c1-3-14-4-6-15(7-5-14)10-16-8-9-19(29-2)18(11-16)23(28)12-17(13-24)20(25)21(26)22(23)27/h4-9,11,17,20-22,24-28H,3,10,12-13H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol has a molecular weight of 402.49 g/mol, XLogP of 1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 11509608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).