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

C23H30ClNO5 — CID 71110565

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCN(CC)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H30ClNO5/c1-3-25(4-2)17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)24)23-22(29)21(28)20(27)19(13-26)30-23/h5-10,12,19-23,26-29H,3-4,11,13H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyNDXMYSUMMKCWRE-ZQGJOIPISA-N
MW435.95 g/mol
LogP2.29
Rot. Bonds7

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110565) has the molecular formula C23H30ClNO5 and a molecular weight of 435.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110565
Molecular FormulaC23H30ClNO5
Molecular Weight435.95 g/mol
Exact Mass435.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCN(CC)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H30ClNO5/c1-3-25(4-2)17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)24)23-22(29)21(28)20(27)19(13-26)30-23/h5-10,12,19-23,26-29H,3-4,11,13H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyNDXMYSUMMKCWRE-ZQGJOIPISA-N
XLogP2.29
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110565) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCN(CC)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NDXMYSUMMKCWRE-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H30ClNO5/c1-3-25(4-2)17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)24)23-22(29)21(28)20(27)19(13-26)30-23/h5-10,12,19-23,26-29H,3-4,11,13H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 435.95 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(diethylamino)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).