[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate

C17H26O7 — CID 58153190

IUPAC[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)(C)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C17H26O7/c1-6-12(21-9(2)18)16(22-10(3)19)15-11-7-14(20)23-13(11)8-17(4,5)24-15/h11-13,15-16H,6-8H2,1-5H3/t11-,12-,13-,15?,16-/m1/s1
InChIKeyFKPMVLLEMMITKW-JUJCDVQUSA-N
MW342.39 g/mol
LogP1.76
Rot. Bonds5

About [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate

[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate (PubChem CID 58153190) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate
PubChem CID58153190
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)(C)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C17H26O7/c1-6-12(21-9(2)18)16(22-10(3)19)15-11-7-14(20)23-13(11)8-17(4,5)24-15/h11-13,15-16H,6-8H2,1-5H3/t11-,12-,13-,15?,16-/m1/s1
InChIKeyFKPMVLLEMMITKW-JUJCDVQUSA-N
XLogP1.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate?
The IUPAC name of [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate (CID 58153190) is [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate.
What is the SMILES notation for [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate?
The canonical SMILES for [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)(C)C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate?
The InChIKey is FKPMVLLEMMITKW-JUJCDVQUSA-N. The full InChI is InChI=1S/C17H26O7/c1-6-12(21-9(2)18)16(22-10(3)19)15-11-7-14(20)23-13(11)8-17(4,5)24-15/h11-13,15-16H,6-8H2,1-5H3/t11-,12-,13-,15?,16-/m1/s1.
What are the key properties of [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate?
[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate has a molecular weight of 342.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate is sourced from PubChem (CID 58153190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).