(4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide

C15H19Cl2NO6 — CID 132916473

IUPAC(4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide
SMILESCCNC(=O)[C@H]1OC(c2ccc(Cl)c(Cl)c2)O[C@@H]([C@@H](O)CO)[C@H]1O
InChIInChI=1S/C15H19Cl2NO6/c1-2-18-14(22)13-11(21)12(10(20)6-19)23-15(24-13)7-3-4-8(16)9(17)5-7/h3-5,10-13,15,19-21H,2,6H2,1H3,(H,18,22)/t10-,11+,12-,13-,15?/m0/s1
InChIKeyMSHZEVIYJJZVAU-JIQJMPTESA-N
MW380.22 g/mol
LogP0.63
Rot. Bonds5

About (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide

(4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide (PubChem CID 132916473) has the molecular formula C15H19Cl2NO6 and a molecular weight of 380.22 g/mol. Its IUPAC name is (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound Name(4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide
PubChem CID132916473
Molecular FormulaC15H19Cl2NO6
Molecular Weight380.22 g/mol
Exact Mass379.06
IUPAC Name(4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide
SMILESCCNC(=O)[C@H]1OC(c2ccc(Cl)c(Cl)c2)O[C@@H]([C@@H](O)CO)[C@H]1O
InChIInChI=1S/C15H19Cl2NO6/c1-2-18-14(22)13-11(21)12(10(20)6-19)23-15(24-13)7-3-4-8(16)9(17)5-7/h3-5,10-13,15,19-21H,2,6H2,1H3,(H,18,22)/t10-,11+,12-,13-,15?/m0/s1
InChIKeyMSHZEVIYJJZVAU-JIQJMPTESA-N
XLogP0.63
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide?
The IUPAC name of (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide (CID 132916473) is (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide.
What is the SMILES notation for (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide?
The canonical SMILES for (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide is CCNC(=O)[C@H]1OC(c2ccc(Cl)c(Cl)c2)O[C@@H]([C@@H](O)CO)[C@H]1O.
What is the InChIKey of (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide?
The InChIKey is MSHZEVIYJJZVAU-JIQJMPTESA-N. The full InChI is InChI=1S/C15H19Cl2NO6/c1-2-18-14(22)13-11(21)12(10(20)6-19)23-15(24-13)7-3-4-8(16)9(17)5-7/h3-5,10-13,15,19-21H,2,6H2,1H3,(H,18,22)/t10-,11+,12-,13-,15?/m0/s1.
What are the key properties of (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide?
(4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide has a molecular weight of 380.22 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-2-(3,4-dichlorophenyl)-6-[(1S)-1,2-dihydroxyethyl]-N-ethyl-5-hydroxy-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 132916473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).