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

C24H31ClO7 — CID 46906469

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CCOC)cc2Cl)cc1
InChIInChI=1S/C24H31ClO7/c1-3-31-17-6-4-14(5-7-17)10-16-11-18(15(8-9-30-2)12-19(16)25)24-23(29)22(28)21(27)20(13-26)32-24/h4-7,11-12,20-24,26-29H,3,8-10,13H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyNDLMOXQJUYAWCC-SJSRKZJXSA-N
MW466.96 g/mol
LogP2.03
Rot. Bonds9

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

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46906469) 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-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46906469
Molecular FormulaC24H31ClO7
Molecular Weight466.96 g/mol
Exact Mass466.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CCOC)cc2Cl)cc1
InChIInChI=1S/C24H31ClO7/c1-3-31-17-6-4-14(5-7-17)10-16-11-18(15(8-9-30-2)12-19(16)25)24-23(29)22(28)21(27)20(13-26)32-24/h4-7,11-12,20-24,26-29H,3,8-10,13H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyNDLMOXQJUYAWCC-SJSRKZJXSA-N
XLogP2.03
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)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-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46906469) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CCOC)cc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NDLMOXQJUYAWCC-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H31ClO7/c1-3-31-17-6-4-14(5-7-17)10-16-11-18(15(8-9-30-2)12-19(16)25)24-23(29)22(28)21(27)20(13-26)32-24/h4-7,11-12,20-24,26-29H,3,8-10,13H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 466.96 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 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-ethoxyphenyl)methyl]-2-(2-methoxyethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46906469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).