[(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate

C15H19NO10 — CID 11624938

IUPAC[(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(=O)N(C(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19NO10/c1-6(17)16-11-13(24-9(4)20)12(23-8(3)19)10(5-22-7(2)18)25-14(11)26-15(16)21/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyAIJOFBXSALVBQL-DHGKCCLASA-N
MW373.31 g/mol
LogP-0.49
Rot. Bonds4

About [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate

[(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate (PubChem CID 11624938) has the molecular formula C15H19NO10 and a molecular weight of 373.31 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
PubChem CID11624938
Molecular FormulaC15H19NO10
Molecular Weight373.31 g/mol
Exact Mass373.10
IUPAC Name[(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(=O)N(C(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19NO10/c1-6(17)16-11-13(24-9(4)20)12(23-8(3)19)10(5-22-7(2)18)25-14(11)26-15(16)21/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyAIJOFBXSALVBQL-DHGKCCLASA-N
XLogP-0.49
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Methyl-N-(2,4,5-trimethoxy-6-methoxymethyl-tetrahydro-pyran-3-yl)-acetamide
CID 560205
1,3,4,6-Tetra-O-acetyl-2-[acetyl(methyl)amino]-2-deoxyhexopyranose
CID 346165
Acetic acid 3-acetoxy-2-acetoxymethyl-5-(acetyl-methyl-amino)-6-methoxy-tetrahydro-pyran-4-yl ester
CID 539114
Acetic acid 5-(acetyl-methyl-amino)-3,4,6-trimethoxy-tetrahydro-pyran-2-ylmethyl ester
CID 560043
Acetic acid 5-(acetyl-methyl-amino)-4,6-dimethoxy-2-methoxymethyl-tetrahydro-pyran-3-yl ester
CID 560159
Acetic acid 2-acetoxymethyl-5-(acetyl-methyl-amino)-3,6-dimethoxy-tetrahydro-pyran-4-yl ester
CID 575302
Acetic acid 3-(acetyl-methyl-amino)-2,5-dimethoxy-6-methoxymethyl-tetrahydro-pyran-4-yl ester
CID 575303
Acetic acid 3-acetoxy-5-(acetyl-methyl-amino)-6-methoxy-2-methoxymethyl-tetrahydro-pyran-4-yl ester
CID 575430
Methyl 4,6-di-O-acetyl-2-deoxy-3-O-methyl-2-(N-methylacetamido)-alpha-D-glucopyranoside
CID 22214866
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate
CID 11327907
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate
CID 91178563
[(2R)-2-[(3aR,5S,6R,6aR)-1-acetyl-6-acetyloxy-2-oxo-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-5-yl]-2-acetyloxyethyl] acetate
CID 139199888

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate (CID 11624938) is [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2OC(=O)N(C(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
The InChIKey is AIJOFBXSALVBQL-DHGKCCLASA-N. The full InChI is InChI=1S/C15H19NO10/c1-6(17)16-11-13(24-9(4)20)12(23-8(3)19)10(5-22-7(2)18)25-14(11)26-15(16)21/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate?
[(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate has a molecular weight of 373.31 g/mol, XLogP of -0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate is sourced from PubChem (CID 11624938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).