[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate

C19H24O12 — CID 137303046

About [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate

[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate (PubChem CID 137303046) has the molecular formula C19H24O12 and a molecular weight of 444.39 g/mol. Its IUPAC name is [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
• PubChem CID: 137303046
• Molecular Formula: C19H24O12
• Molecular Weight: 444.39 g/mol
• Exact Mass: 444.13
• IUPAC Name: [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@]2(OCC3C[C@@H]2C(=O)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H24O12/c1-8(20)25-7-14-15(27-9(2)21)16(28-10(3)22)17(29-11(4)23)19(31-14)13-5-12(6-26-19)30-18(13)24/h12-17H,5-7H2,1-4H3/t12?,13-,14-,15-,16+,17-,19-/m1/s1
• InChIKey: DCXCWZYIAZTMKJ-BVMDWYDRSA-N
• XLogP: -0.60
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate?

The IUPAC name of [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate (CID 137303046) is [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate.

What is the SMILES notation for [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate?

The canonical SMILES for [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@]2(OCC3C[C@@H]2C(=O)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate?

The InChIKey is DCXCWZYIAZTMKJ-BVMDWYDRSA-N. The full InChI is InChI=1S/C19H24O12/c1-8(20)25-7-14-15(27-9(2)21)16(28-10(3)22)17(29-11(4)23)19(31-14)13-5-12(6-26-19)30-18(13)24/h12-17H,5-7H2,1-4H3/t12?,13-,14-,15-,16+,17-,19-/m1/s1.

What are the key properties of [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate?

[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate has a molecular weight of 444.39 g/mol, XLogP of -0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate is sourced from PubChem (CID 137303046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).