1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone

C16H19Cl2NO4 — CID 154812000

IUPAC1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C16H19Cl2NO4/c17-12-1-2-14(13(18)5-12)23-7-15(21)19-6-11-3-4-22-10-16(11,8-19)9-20/h1-2,5,11,20H,3-4,6-10H2/t11-,16+/m0/s1
InChIKeyOGKBUCZGWJXCNL-MEDUHNTESA-N
MW360.24 g/mol
LogP2.23
Rot. Bonds4

About 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone

1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 154812000) has the molecular formula C16H19Cl2NO4 and a molecular weight of 360.24 g/mol. Its IUPAC name is 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID154812000
Molecular FormulaC16H19Cl2NO4
Molecular Weight360.24 g/mol
Exact Mass359.07
IUPAC Name1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C16H19Cl2NO4/c17-12-1-2-14(13(18)5-12)23-7-15(21)19-6-11-3-4-22-10-16(11,8-19)9-20/h1-2,5,11,20H,3-4,6-10H2/t11-,16+/m0/s1
InChIKeyOGKBUCZGWJXCNL-MEDUHNTESA-N
XLogP2.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone with MolForge

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Related Compounds

1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 137343548
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
CID 170069657
1-cyclopropyl-4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-2-one
CID 110720754
2-(2,4-dichlorophenoxy)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075010
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
2-(2,4-dichlorophenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)ethanone
CID 6964209
2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
CID 133115148
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
The IUPAC name of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone (CID 154812000) is 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1Cl)N1C[C@@H]2CCOC[C@]2(CO)C1.
What is the InChIKey of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
The InChIKey is OGKBUCZGWJXCNL-MEDUHNTESA-N. The full InChI is InChI=1S/C16H19Cl2NO4/c17-12-1-2-14(13(18)5-12)23-7-15(21)19-6-11-3-4-22-10-16(11,8-19)9-20/h1-2,5,11,20H,3-4,6-10H2/t11-,16+/m0/s1.
What are the key properties of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 360.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 154812000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).