(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H31ClO7 — CID 24948046

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCO)cc2Cl)cc1
InChIInChI=1S/C24H31ClO7/c1-2-14-3-5-15(6-4-14)9-16-10-18(17(11-19(16)25)13-31-8-7-26)24-23(30)22(29)21(28)20(12-27)32-24/h3-6,10-11,20-24,26-30H,2,7-9,12-13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyVMKXALKMLJJDTP-SJSRKZJXSA-N
MW466.96 g/mol
LogP1.52
Rot. Bonds9

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24948046) has the molecular formula C24H31ClO7 and a molecular weight of 466.96 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24948046
Molecular FormulaC24H31ClO7
Molecular Weight466.96 g/mol
Exact Mass466.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCO)cc2Cl)cc1
InChIInChI=1S/C24H31ClO7/c1-2-14-3-5-15(6-4-14)9-16-10-18(17(11-19(16)25)13-31-8-7-26)24-23(30)22(29)21(28)20(12-27)32-24/h3-6,10-11,20-24,26-30H,2,7-9,12-13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyVMKXALKMLJJDTP-SJSRKZJXSA-N
XLogP1.52
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24948046) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCO)cc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VMKXALKMLJJDTP-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H31ClO7/c1-2-14-3-5-15(6-4-14)9-16-10-18(17(11-19(16)25)13-31-8-7-26)24-23(30)22(29)21(28)20(12-27)32-24/h3-6,10-11,20-24,26-30H,2,7-9,12-13H2,1H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 466.96 g/mol, XLogP of 1.52, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxyethoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24948046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).