(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol

C24H31ClO7S — CID 133081749

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCOCCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1
InChIInChI=1S/C24H31ClO7S/c1-29-9-10-30-11-12-31-18-6-3-15(4-7-18)13-17-14-16(5-8-19(17)25)23-21(27)20(26)22(28)24(32-23)33-2/h3-8,14,20-24,26-28H,9-13H2,1-2H3/t20-,21?,22+,23+,24-/m1/s1
InChIKeyATIRJUZMWXDFAQ-QCWNEBDDSA-N
MW499.03 g/mol
LogP2.82
Rot. Bonds11

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 133081749) has the molecular formula C24H31ClO7S and a molecular weight of 499.03 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID133081749
Molecular FormulaC24H31ClO7S
Molecular Weight499.03 g/mol
Exact Mass498.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCOCCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1
InChIInChI=1S/C24H31ClO7S/c1-29-9-10-30-11-12-31-18-6-3-15(4-7-18)13-17-14-16(5-8-19(17)25)23-21(27)20(26)22(28)24(32-23)33-2/h3-8,14,20-24,26-28H,9-13H2,1-2H3/t20-,21?,22+,23+,24-/m1/s1
InChIKeyATIRJUZMWXDFAQ-QCWNEBDDSA-N
XLogP2.82
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 133081749) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol is COCCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is ATIRJUZMWXDFAQ-QCWNEBDDSA-N. The full InChI is InChI=1S/C24H31ClO7S/c1-29-9-10-30-11-12-31-18-6-3-15(4-7-18)13-17-14-16(5-8-19(17)25)23-21(27)20(26)22(28)24(32-23)33-2/h3-8,14,20-24,26-28H,9-13H2,1-2H3/t20-,21?,22+,23+,24-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 499.03 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 133081749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).