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

C15H23NO9 — CID 122699293

IUPAC[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)NO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C15H23NO9/c1-7(17)16-25-12-11(10(21-9(3)19)6-20-8(2)18)22-14-13(12)23-15(4,5)24-14/h10-14H,6H2,1-5H3,(H,16,17)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyFFRFNUJUIBNALJ-DHGKCCLASA-N
MW361.35 g/mol
LogP-0.21
Rot. Bonds6

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

[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate (PubChem CID 122699293) has the molecular formula C15H23NO9 and a molecular weight of 361.35 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
PubChem CID122699293
Molecular FormulaC15H23NO9
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)NO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C15H23NO9/c1-7(17)16-25-12-11(10(21-9(3)19)6-20-8(2)18)22-14-13(12)23-15(4,5)24-14/h10-14H,6H2,1-5H3,(H,16,17)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyFFRFNUJUIBNALJ-DHGKCCLASA-N
XLogP-0.21
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R)-2-[(3aR,5S,6R,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate
CID 14077994
[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 41154415
[(3aR,5S,6S,6aR)-5-[(1S)-2-[[(2S)-2-[(3aR,5S,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl]disulfanyl]-1-acetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 10651711
[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate
CID 23659756
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391
[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 15736637
[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 102012703
[(2R)-2-[(2S,3R,3aR,4R,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 11245335
[(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate
CID 129441306
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate
CID 122398481
[(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate
CID 101221240
[(2S)-2-[(2S,3S,4R,5R)-5-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
CID 10530659

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate (CID 122699293) is [(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate is CC(=O)NO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
The InChIKey is FFRFNUJUIBNALJ-DHGKCCLASA-N. The full InChI is InChI=1S/C15H23NO9/c1-7(17)16-25-12-11(10(21-9(3)19)6-20-8(2)18)22-14-13(12)23-15(4,5)24-14/h10-14H,6H2,1-5H3,(H,16,17)/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate has a molecular weight of 361.35 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 122699293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).