(6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol

C13H21N3O3 — CID 177364819

IUPAC(6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol
SMILESCN1C2COC(C)(C)O[C@H]2[C@@H](O)[C@@H]1c1ccnn1C
InChIInChI=1S/C13H21N3O3/c1-13(2)18-7-9-12(19-13)11(17)10(15(9)3)8-5-6-14-16(8)4/h5-6,9-12,17H,7H2,1-4H3/t9?,10-,11-,12+/m0/s1
InChIKeyUVNKTSOMANTFFK-HSTDOPHLSA-N
MW267.33 g/mol
LogP0.29
Rot. Bonds1

About (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol

(6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol (PubChem CID 177364819) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol.

Molecular Properties

Compound Name(6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol
PubChem CID177364819
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol
SMILESCN1C2COC(C)(C)O[C@H]2[C@@H](O)[C@@H]1c1ccnn1C
InChIInChI=1S/C13H21N3O3/c1-13(2)18-7-9-12(19-13)11(17)10(15(9)3)8-5-6-14-16(8)4/h5-6,9-12,17H,7H2,1-4H3/t9?,10-,11-,12+/m0/s1
InChIKeyUVNKTSOMANTFFK-HSTDOPHLSA-N
XLogP0.29
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol with MolForge

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Related Compounds

tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 177364802
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-3,4-diol
CID 177364855
2-(1-Cyclopentylpyrazol-3-yl)-1-(1,4-dioxan-2-yl)ethanol
CID 65350601
1-(1,4-Dioxan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 65350644
2-(1-Butan-2-ylpyrazol-3-yl)-1-(1,4-dioxan-2-yl)ethanol
CID 65350651
1-(1,4-Dioxan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 65351069
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol
CID 79086723
1-(4-Methylmorpholin-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 79087088
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-propylpyrazol-3-yl)methanol
CID 79087224
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanol
CID 79087409
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylpyrazol-3-yl)methanol
CID 79087498
2-(1-Butan-2-ylpyrazol-3-yl)-1-(4-methylmorpholin-2-yl)ethanol
CID 79087573

Frequently Asked Questions

What is the IUPAC name of (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol?
The IUPAC name of (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol (CID 177364819) is (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol.
What is the SMILES notation for (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol?
The canonical SMILES for (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol is CN1C2COC(C)(C)O[C@H]2[C@@H](O)[C@@H]1c1ccnn1C.
What is the InChIKey of (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol?
The InChIKey is UVNKTSOMANTFFK-HSTDOPHLSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2)18-7-9-12(19-13)11(17)10(15(9)3)8-5-6-14-16(8)4/h5-6,9-12,17H,7H2,1-4H3/t9?,10-,11-,12+/m0/s1.
What are the key properties of (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol?
(6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol has a molecular weight of 267.33 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol is sourced from PubChem (CID 177364819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).