3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide

C21H29NO6 — CID 164889179

IUPAC3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CCC(=O)Nc1ccccc1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H29NO6/c1-20(2)24-12-15(26-20)17-19-18(27-21(3,4)28-19)14(25-17)10-11-16(23)22-13-8-6-5-7-9-13/h5-9,14-15,17-19H,10-12H2,1-4H3,(H,22,23)/t14-,15-,17-,18-,19+/m1/s1
InChIKeyJGIWMLIIXNTULB-YRGVVPAESA-N
MW391.46 g/mol
LogP2.84
Rot. Bonds5

About 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide

3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide (PubChem CID 164889179) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide
PubChem CID164889179
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CCC(=O)Nc1ccccc1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H29NO6/c1-20(2)24-12-15(26-20)17-19-18(27-21(3,4)28-19)14(25-17)10-11-16(23)22-13-8-6-5-7-9-13/h5-9,14-15,17-19H,10-12H2,1-4H3,(H,22,23)/t14-,15-,17-,18-,19+/m1/s1
InChIKeyJGIWMLIIXNTULB-YRGVVPAESA-N
XLogP2.84
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889162
((2R,3S)-3-acetoxy-5-(3-oxo-3-(phenylamino)propyl)tetrahydrofuran-2-yl)methyl acetate
CID 164889173
(2R,3R,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889198
(2R,3S,4S,5R,6S)-2-(acetoxymethyl)-6-(((2R,3R,4S,5S,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889203
3-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N,N-diphenylpropanamide
CID 164889209
[(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 163207545
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
CID 10008560
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
CID 10030717
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
CID 10391900
methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 44520125
N-phenyl-2-(1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-12-yl)acetamide
CID 101841392

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide (CID 164889179) is 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CCC(=O)Nc1ccccc1)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide?
The InChIKey is JGIWMLIIXNTULB-YRGVVPAESA-N. The full InChI is InChI=1S/C21H29NO6/c1-20(2)24-12-15(26-20)17-19-18(27-21(3,4)28-19)14(25-17)10-11-16(23)22-13-8-6-5-7-9-13/h5-9,14-15,17-19H,10-12H2,1-4H3,(H,22,23)/t14-,15-,17-,18-,19+/m1/s1.
What are the key properties of 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide?
3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide has a molecular weight of 391.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-phenylpropanamide is sourced from PubChem (CID 164889179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).