[(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

C17H23NO10 — CID 101422427

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@H]2C[C@H](OC(C)=O)C(=O)N[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H23NO10/c1-7(19)24-6-13-15(26-9(3)21)16(27-10(4)22)14-11(28-13)5-12(17(23)18-14)25-8(2)20/h11-16H,5-6H2,1-4H3,(H,18,23)/t11-,12-,13+,14-,15-,16+/m0/s1
InChIKeyZHSUHNKSOPRHKA-KXKVQDCLSA-N
MW401.37 g/mol
LogP-1.00
Rot. Bonds5

About [(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

[(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 (PubChem CID 101422427) has the molecular formula C17H23NO10 and a molecular weight of 401.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101422427
Molecular FormulaC17H23NO10
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@H]2C[C@H](OC(C)=O)C(=O)N[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H23NO10/c1-7(19)24-6-13-15(26-9(3)21)16(27-10(4)22)14-11(28-13)5-12(17(23)18-14)25-8(2)20/h11-16H,5-6H2,1-4H3,(H,18,23)/t11-,12-,13+,14-,15-,16+/m0/s1
InChIKeyZHSUHNKSOPRHKA-KXKVQDCLSA-N
XLogP-1.00
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(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
[(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
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
(3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate
CID 118797163
[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
CID 135223999
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 10701541

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@H]2C[C@H](OC(C)=O)C(=O)N[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is ZHSUHNKSOPRHKA-KXKVQDCLSA-N. The full InChI is InChI=1S/C17H23NO10/c1-7(19)24-6-13-15(26-9(3)21)16(27-10(4)22)14-11(28-13)5-12(17(23)18-14)25-8(2)20/h11-16H,5-6H2,1-4H3,(H,18,23)/t11-,12-,13+,14-,15-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 401.37 g/mol, XLogP of -1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101422427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).