(2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate

C16H22O9 — CID 59711372

IUPAC(2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C(OC(C)=O)C(OC(C)=O)OC12
InChIInChI=1S/C16H22O9/c1-6-16(4,5)15(20)25-11-9-10(23-13(11)19)12(21-7(2)17)14(24-9)22-8(3)18/h9-12,14H,6H2,1-5H3
InChIKeyDWEPZMWBXUHMMX-UHFFFAOYSA-N
MW358.34 g/mol
LogP0.48
Rot. Bonds5

About (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate

(2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate (PubChem CID 59711372) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate
PubChem CID59711372
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name(2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C(OC(C)=O)C(OC(C)=O)OC12
InChIInChI=1S/C16H22O9/c1-6-16(4,5)15(20)25-11-9-10(23-13(11)19)12(21-7(2)17)14(24-9)22-8(3)18/h9-12,14H,6H2,1-5H3
InChIKeyDWEPZMWBXUHMMX-UHFFFAOYSA-N
XLogP0.48
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate (CID 59711372) is (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2C(OC(C)=O)C(OC(C)=O)OC12.
What is the InChIKey of (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate?
The InChIKey is DWEPZMWBXUHMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O9/c1-6-16(4,5)15(20)25-11-9-10(23-13(11)19)12(21-7(2)17)14(24-9)22-8(3)18/h9-12,14H,6H2,1-5H3.
What are the key properties of (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate?
(2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate has a molecular weight of 358.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59711372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).