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

C21H27ClO7S — CID 56683756

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C21H27ClO7S/c1-2-27-7-8-28-14-5-3-12(4-6-14)9-13-10-16(30-21(13)22)20-19(26)18(25)17(24)15(11-23)29-20/h3-6,10,15,17-20,23-26H,2,7-9,11H2,1H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyMRRKXTDCILBVIR-PKOFMYQESA-N
MW458.96 g/mol
LogP1.92
Rot. Bonds9

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

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56683756) has the molecular formula C21H27ClO7S and a molecular weight of 458.96 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-ethoxyethoxy)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-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56683756
Molecular FormulaC21H27ClO7S
Molecular Weight458.96 g/mol
Exact Mass458.12
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C21H27ClO7S/c1-2-27-7-8-28-14-5-3-12(4-6-14)9-13-10-16(30-21(13)22)20-19(26)18(25)17(24)15(11-23)29-20/h3-6,10,15,17-20,23-26H,2,7-9,11H2,1H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyMRRKXTDCILBVIR-PKOFMYQESA-N
XLogP1.92
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 51.92
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-ethoxyethoxy)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-ethoxyethoxy)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-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56683756) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-ethoxyethoxy)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-ethoxyethoxy)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-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOCCOc1ccc(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-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MRRKXTDCILBVIR-PKOFMYQESA-N. The full InChI is InChI=1S/C21H27ClO7S/c1-2-27-7-8-28-14-5-3-12(4-6-14)9-13-10-16(30-21(13)22)20-19(26)18(25)17(24)15(11-23)29-20/h3-6,10,15,17-20,23-26H,2,7-9,11H2,1H3/t15-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 458.96 g/mol, XLogP of 1.92, 9 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-ethoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56683756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).