[(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate

C15H21NO8 — CID 163594806

IUPAC[(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate
SMILESCC(=O)OCC1OC2CC(=O)N(C)[C@@H]2C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21NO8/c1-7(17)21-6-11-14(22-8(2)18)15(23-9(3)19)13-10(24-11)5-12(20)16(13)4/h10-11,13-15H,5-6H2,1-4H3/t10?,11?,13-,14+,15?/m0/s1
InChIKeyGSNKDSUXVXTIIW-GSCURDKXSA-N
MW343.33 g/mol
LogP-0.59
Rot. Bonds4

About [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate

[(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate (PubChem CID 163594806) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate
PubChem CID163594806
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name[(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate
SMILESCC(=O)OCC1OC2CC(=O)N(C)[C@@H]2C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21NO8/c1-7(17)21-6-11-14(22-8(2)18)15(23-9(3)19)13-10(24-11)5-12(20)16(13)4/h10-11,13-15H,5-6H2,1-4H3/t10?,11?,13-,14+,15?/m0/s1
InChIKeyGSNKDSUXVXTIIW-GSCURDKXSA-N
XLogP-0.59
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate?
The IUPAC name of [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate (CID 163594806) is [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate.
What is the SMILES notation for [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate?
The canonical SMILES for [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate is CC(=O)OCC1OC2CC(=O)N(C)[C@@H]2C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate?
The InChIKey is GSNKDSUXVXTIIW-GSCURDKXSA-N. The full InChI is InChI=1S/C15H21NO8/c1-7(17)21-6-11-14(22-8(2)18)15(23-9(3)19)13-10(24-11)5-12(20)16(13)4/h10-11,13-15H,5-6H2,1-4H3/t10?,11?,13-,14+,15?/m0/s1.
What are the key properties of [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate?
[(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate has a molecular weight of 343.33 g/mol, XLogP of -0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate is sourced from PubChem (CID 163594806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).