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

C24H33NO7 — CID 134883829

IUPAC5-[[(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
SMILESCC(C)(O)C#CC(c1ccccc1)N(O)C1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H33NO7/c1-22(2,26)13-12-16(15-10-8-7-9-11-15)25(27)21-20-19(31-24(5,6)32-20)18(29-21)17-14-28-23(3,4)30-17/h7-11,16-21,26-27H,14H2,1-6H3/t16?,17-,18-,19+,20+,21?/m1/s1
InChIKeyOZYWAJIKMRIFPL-OTCALJJNSA-N
MW447.53 g/mol
LogP2.59
Rot. Bonds4

About 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

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 (PubChem CID 134883829) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID134883829
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Name5-[[(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
SMILESCC(C)(O)C#CC(c1ccccc1)N(O)C1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H33NO7/c1-22(2,26)13-12-16(15-10-8-7-9-11-15)25(27)21-20-19(31-24(5,6)32-20)18(29-21)17-14-28-23(3,4)30-17/h7-11,16-21,26-27H,14H2,1-6H3/t16?,17-,18-,19+,20+,21?/m1/s1
InChIKeyOZYWAJIKMRIFPL-OTCALJJNSA-N
XLogP2.59
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-[benzyl(hydroxy)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101165636
(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
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-alpha-D-mannofuranose
CID 10618829
(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-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 10861032
(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
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 24805377
(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454934
(2S,4R,6R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454935
(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol
CID 134836021
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1S)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134851318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C#CC(c1ccccc1)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 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?
The InChIKey is OZYWAJIKMRIFPL-OTCALJJNSA-N. The full InChI is InChI=1S/C24H33NO7/c1-22(2,26)13-12-16(15-10-8-7-9-11-15)25(27)21-20-19(31-24(5,6)32-20)18(29-21)17-14-28-23(3,4)30-17/h7-11,16-21,26-27H,14H2,1-6H3/t16?,17-,18-,19+,20+,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.53 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134883829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).