[(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate

C14H19NO8 — CID 122391857

IUPAC[(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2CC(=O)N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H19NO8/c1-6(16)20-5-10-13(21-7(2)17)14(22-8(3)18)12-9(23-10)4-11(19)15-12/h9-10,12-14H,4-5H2,1-3H3,(H,15,19)/t9-,10-,12+,13-,14-/m1/s1
InChIKeyGBDRPDNWTIGKGN-IGJDLRFWSA-N
MW329.31 g/mol
LogP-0.93
Rot. Bonds4

About [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate

[(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate (PubChem CID 122391857) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate
PubChem CID122391857
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name[(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2CC(=O)N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H19NO8/c1-6(16)20-5-10-13(21-7(2)17)14(22-8(3)18)12-9(23-10)4-11(19)15-12/h9-10,12-14H,4-5H2,1-3H3,(H,15,19)/t9-,10-,12+,13-,14-/m1/s1
InChIKeyGBDRPDNWTIGKGN-IGJDLRFWSA-N
XLogP-0.93
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-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

[(2R,3R,4R,4aS,7S,8aS)-3,4,7-triacetyloxy-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]methyl acetate
CID 101422427
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,4aS,8aR)-3,4-diacetyloxy-6-oxo-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]methyl acetate
CID 132565621
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 102027284
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate?
The IUPAC name of [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate (CID 122391857) is [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2CC(=O)N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate?
The InChIKey is GBDRPDNWTIGKGN-IGJDLRFWSA-N. The full InChI is InChI=1S/C14H19NO8/c1-6(16)20-5-10-13(21-7(2)17)14(22-8(3)18)12-9(23-10)4-11(19)15-12/h9-10,12-14H,4-5H2,1-3H3,(H,15,19)/t9-,10-,12+,13-,14-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate?
[(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate has a molecular weight of 329.31 g/mol, XLogP of -0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate is sourced from PubChem (CID 122391857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).