[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

C48H72O20 — CID 139116728

IUPAC[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C
InChIInChI=1S/4C12H18O5/c4*1-6(13)15-11-9(12(2,3)4)7-5-8(14)16-10(7)17-11/h4*7,9-11H,5H2,1-4H3/t4*7-,9+,10+,11+/m1111/s1
InChIKeyOBUPEXWYVRHJJQ-BYVVDLSISA-N
MW969.08 g/mol
LogP5.83
Rot. Bonds4

About [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (PubChem CID 139116728) has the molecular formula C48H72O20 and a molecular weight of 969.08 g/mol. Its IUPAC name is [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
PubChem CID139116728
Molecular FormulaC48H72O20
Molecular Weight969.08 g/mol
Exact Mass968.46
IUPAC Name[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C
InChIInChI=1S/4C12H18O5/c4*1-6(13)15-11-9(12(2,3)4)7-5-8(14)16-10(7)17-11/h4*7,9-11H,5H2,1-4H3/t4*7-,9+,10+,11+/m1111/s1
InChIKeyOBUPEXWYVRHJJQ-BYVVDLSISA-N
XLogP5.83
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.08
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 163114707
[(8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 134946663
[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate
CID 117070388
[(1S,2S,3S,4R,5S)-3,4,7-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 170851468
[(4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 70658673
[(4R,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 88877974
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate
CID 134922570
[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 23239991
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)methyl acetate
CID 74025048
[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 14184165
[(3aR,4R,5R,6aS)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 11184409

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The IUPAC name of [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (CID 139116728) is [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The canonical SMILES for [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.CC(=O)O[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(C)(C)C.
What is the InChIKey of [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The InChIKey is OBUPEXWYVRHJJQ-BYVVDLSISA-N. The full InChI is InChI=1S/4C12H18O5/c4*1-6(13)15-11-9(12(2,3)4)7-5-8(14)16-10(7)17-11/h4*7,9-11H,5H2,1-4H3/t4*7-,9+,10+,11+/m1111/s1.
What are the key properties of [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate has a molecular weight of 969.08 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is sourced from PubChem (CID 139116728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).