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

C12H18O5 — CID 177453844

IUPAC[(2S,3S,3aS,6aS)-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
InChIInChI=1S/C12H18O5/c1-6(13)15-11-9(12(2,3)4)7-5-8(14)16-10(7)17-11/h7,9-11H,5H2,1-4H3/t7-,9+,10+,11+/m0/s1
InChIKeyKCBJSLRLYCHTAX-AYHFEMFVSA-N
MW242.27 g/mol
LogP1.46
Rot. Bonds1

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

[(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (PubChem CID 177453844) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
PubChem CID177453844
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(2S,3S,3aS,6aS)-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
InChIInChI=1S/C12H18O5/c1-6(13)15-11-9(12(2,3)4)7-5-8(14)16-10(7)17-11/h7,9-11H,5H2,1-4H3/t7-,9+,10+,11+/m0/s1
InChIKeyKCBJSLRLYCHTAX-AYHFEMFVSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3S,3aS,6aS)-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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Related Compounds

(2R,3R,3aR,6aR)-2,3-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10964748
5-t-Butyltetrahydro-furo[2,3-b]furan-2(3h)-one
CID 12624888
[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 101536634
ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate
CID 134963780
6a-tert-butyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 138967150
(3aR,3bR,6aS,7aR)-hexahydrodifuro[2,3-b:3',2'-d]furan-2(3H)-one
CID 168304957
(1S,2R,6R,8R)-5,7,9-trioxatricyclo[6.3.0.0^2,6^]undecan-4-one
CID 168304960
3-(1,1-Diethoxybutan-2-yl)-4-methyloxolane-2,5-dione
CID 18716736
3-(1,1-Dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione
CID 18716737
3-(1,1-Dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione
CID 18716738
3-[1-(1,3-Dioxolan-2-yl)propyl]-4-methyloxolane-2,5-dione
CID 22898121
1-O-methyl 5-O-(oxolan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54329699

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The IUPAC name of [(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (CID 177453844) is [(2S,3S,3aS,6aS)-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 [(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The canonical SMILES for [(2S,3S,3aS,6aS)-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.
What is the InChIKey of [(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The InChIKey is KCBJSLRLYCHTAX-AYHFEMFVSA-N. The full InChI is InChI=1S/C12H18O5/c1-6(13)15-11-9(12(2,3)4)7-5-8(14)16-10(7)17-11/h7,9-11H,5H2,1-4H3/t7-,9+,10+,11+/m0/s1.
What are the key properties of [(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
[(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is sourced from PubChem (CID 177453844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).