(2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one

C13H22O3 — CID 146683296

IUPAC(2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)[C@H]1CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H]21
InChIInChI=1S/C13H22O3/c1-5-7(2)12(14)10-6-15-13-11(10)8(3)9(4)16-13/h7-11,13H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,13-/m1/s1
InChIKeyGELKPAAWBZNISO-KCRWSQEUSA-N
MW226.32 g/mol
LogP2.25
Rot. Bonds3

About (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one

(2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one (PubChem CID 146683296) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one
PubChem CID146683296
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)[C@H]1CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H]21
InChIInChI=1S/C13H22O3/c1-5-7(2)12(14)10-6-15-13-11(10)8(3)9(4)16-13/h7-11,13H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,13-/m1/s1
InChIKeyGELKPAAWBZNISO-KCRWSQEUSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one?
The IUPAC name of (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one (CID 146683296) is (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one?
The canonical SMILES for (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one is CC[C@@H](C)C(=O)[C@H]1CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H]21.
What is the InChIKey of (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one?
The InChIKey is GELKPAAWBZNISO-KCRWSQEUSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7(2)12(14)10-6-15-13-11(10)8(3)9(4)16-13/h7-11,13H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,13-/m1/s1.
What are the key properties of (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one?
(2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one is sourced from PubChem (CID 146683296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).