N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C21H21Cl2NO6 — CID 124833394

IUPACN-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C21H21Cl2NO6/c1-11(25)24-17-18(26)19-16(10-27-20(30-19)12-5-3-2-4-6-12)29-21(17)28-15-8-7-13(22)9-14(15)23/h2-9,16-21,26H,10H2,1H3,(H,24,25)/t16-,17+,18-,19-,20+,21-/m1/s1
InChIKeyKARAYELYATWDMS-WCAYHLDQSA-N
MW454.31 g/mol
LogP3.08
Rot. Bonds4

About N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 124833394) has the molecular formula C21H21Cl2NO6 and a molecular weight of 454.31 g/mol. Its IUPAC name is N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID124833394
Molecular FormulaC21H21Cl2NO6
Molecular Weight454.31 g/mol
Exact Mass453.07
IUPAC NameN-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C21H21Cl2NO6/c1-11(25)24-17-18(26)19-16(10-27-20(30-19)12-5-3-2-4-6-12)29-21(17)28-15-8-7-13(22)9-14(15)23/h2-9,16-21,26H,10H2,1H3,(H,24,25)/t16-,17+,18-,19-,20+,21-/m1/s1
InChIKeyKARAYELYATWDMS-WCAYHLDQSA-N
XLogP3.08
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-(2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11892629
N-(8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4914413
N-[(2S,4aR,6S,7S,8S,8aR)-8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7223160
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
N-[(2S,4aR,6S,7R,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7263539
N-[(2S,4aS,6R,7S,8R,8aS)-6-(2-chlorophenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 42228290
N-[(2S,4aR,6S,7S,8R,8aS)-8-hydroxy-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124833400
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076
N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101
N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 124833394) is N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is KARAYELYATWDMS-WCAYHLDQSA-N. The full InChI is InChI=1S/C21H21Cl2NO6/c1-11(25)24-17-18(26)19-16(10-27-20(30-19)12-5-3-2-4-6-12)29-21(17)28-15-8-7-13(22)9-14(15)23/h2-9,16-21,26H,10H2,1H3,(H,24,25)/t16-,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 454.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 124833394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).