[(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate

C17H23NO5 — CID 53377371

IUPAC[(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1NCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-11(19)20-10-13-14(18-9-12-7-5-4-6-8-12)15-16(21-13)23-17(2,3)22-15/h4-8,13-16,18H,9-10H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChIKeyUZRHYTHTMSQPJM-KLHDSHLOSA-N
MW321.37 g/mol
LogP1.58
Rot. Bonds5

About [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate

[(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate (PubChem CID 53377371) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
PubChem CID53377371
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1NCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-11(19)20-10-13-14(18-9-12-7-5-4-6-8-12)15-16(21-13)23-17(2,3)22-15/h4-8,13-16,18H,9-10H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChIKeyUZRHYTHTMSQPJM-KLHDSHLOSA-N
XLogP1.58
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate with MolForge

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Related Compounds

[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl acetate
CID 123880109
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 101236249
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
[(3aR,4R,6R,6aR)-4-benzamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521864
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
The IUPAC name of [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate (CID 53377371) is [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1NCc1ccccc1.
What is the InChIKey of [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
The InChIKey is UZRHYTHTMSQPJM-KLHDSHLOSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11(19)20-10-13-14(18-9-12-7-5-4-6-8-12)15-16(21-13)23-17(2,3)22-15/h4-8,13-16,18H,9-10H2,1-3H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
[(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate has a molecular weight of 321.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate is sourced from PubChem (CID 53377371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).