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

C22H29NO6 — CID 134884032

IUPACN-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine
SMILESCC(C#Cc1ccccc1)N(O)C1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H29NO6/c1-14(11-12-15-9-7-6-8-10-15)23(24)20-19-18(28-22(4,5)29-19)17(26-20)16-13-25-21(2,3)27-16/h6-10,14,16-20,24H,13H2,1-5H3/t14?,16-,17-,18+,19+,20?/m1/s1
InChIKeyLAGDKEWXMADBCA-CIWRWQTJSA-N
MW403.48 g/mol
LogP2.51
Rot. Bonds3

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

N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine (PubChem CID 134884032) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine.

Molecular Properties

Compound NameN-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine
PubChem CID134884032
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC NameN-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine
SMILESCC(C#Cc1ccccc1)N(O)C1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H29NO6/c1-14(11-12-15-9-7-6-8-10-15)23(24)20-19-18(28-22(4,5)29-19)17(26-20)16-13-25-21(2,3)27-16/h6-10,14,16-20,24H,13H2,1-5H3/t14?,16-,17-,18+,19+,20?/m1/s1
InChIKeyLAGDKEWXMADBCA-CIWRWQTJSA-N
XLogP2.51
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3R,5S)-2-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(iodomethyl)-3-phenyl-1,2-oxazolidine
CID 376318
N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-alpha-D-mannofuranose
CID 10618829
(3R,3aR,6aS)-2-benzyl-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 15297831
N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylhydroxylamine
CID 134851521
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1-phenyl-3-trimethylsilylprop-2-ynyl)hydroxylamine
CID 134883828
5-[[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-hydroxyamino]-2-methyl-5-phenylpent-3-yn-2-ol
CID 134883829
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-methyl-1-phenylpent-1-yn-3-yl)hydroxylamine
CID 134883893
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine
CID 134884114
N-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylhydroxylamine
CID 134926009
CID 134973998
CID 134973998
2-[6-(2,2-Dimethyl-[1,3]dioxolan-4-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl]-5-iodomethyl-3-phenyl-isoxazolidine
CID 495519

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine?
The IUPAC name of N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine (CID 134884032) is N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine.
What is the SMILES notation for N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine?
The canonical SMILES for N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine is CC(C#Cc1ccccc1)N(O)C1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine?
The InChIKey is LAGDKEWXMADBCA-CIWRWQTJSA-N. The full InChI is InChI=1S/C22H29NO6/c1-14(11-12-15-9-7-6-8-10-15)23(24)20-19-18(28-22(4,5)29-19)17(26-20)16-13-25-21(2,3)27-16/h6-10,14,16-20,24H,13H2,1-5H3/t14?,16-,17-,18+,19+,20?/m1/s1.
What are the key properties of N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine?
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine has a molecular weight of 403.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(4-phenylbut-3-yn-2-yl)hydroxylamine is sourced from PubChem (CID 134884032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).