(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H25ClO7S — CID 56670266

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C20H25ClO7S/c1-26-6-7-27-13-4-2-11(3-5-13)8-12-9-15(29-20(12)21)19-18(25)17(24)16(23)14(10-22)28-19/h2-5,9,14,16-19,22-25H,6-8,10H2,1H3/t14-,16-,17+,18-,19+/m1/s1
InChIKeyVUUARCNYAHHUHY-FTWQHDNSSA-N
MW444.93 g/mol
LogP1.53
Rot. Bonds8

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

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56670266) has the molecular formula C20H25ClO7S and a molecular weight of 444.93 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56670266
Molecular FormulaC20H25ClO7S
Molecular Weight444.93 g/mol
Exact Mass444.10
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C20H25ClO7S/c1-26-6-7-27-13-4-2-11(3-5-13)8-12-9-15(29-20(12)21)19-18(25)17(24)16(23)14(10-22)28-19/h2-5,9,14,16-19,22-25H,6-8,10H2,1H3/t14-,16-,17+,18-,19+/m1/s1
InChIKeyVUUARCNYAHHUHY-FTWQHDNSSA-N
XLogP1.53
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56670266) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is COCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VUUARCNYAHHUHY-FTWQHDNSSA-N. The full InChI is InChI=1S/C20H25ClO7S/c1-26-6-7-27-13-4-2-11(3-5-13)8-12-9-15(29-20(12)21)19-18(25)17(24)16(23)14(10-22)28-19/h2-5,9,14,16-19,22-25H,6-8,10H2,1H3/t14-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 444.93 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56670266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).