(2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C11H18O4 — CID 138511647

IUPAC(2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESC[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-6-9(15-11(2,3)4)10-7(13-6)5-8(12)14-10/h6-7,9-10H,5H2,1-4H3/t6-,7-,9+,10+/m1/s1
InChIKeyGTIXQFMECCNHAK-XFFJFQIUSA-N
MW214.26 g/mol
LogP1.27
Rot. Bonds1

About (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 138511647) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID138511647
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESC[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-6-9(15-11(2,3)4)10-7(13-6)5-8(12)14-10/h6-7,9-10H,5H2,1-4H3/t6-,7-,9+,10+/m1/s1
InChIKeyGTIXQFMECCNHAK-XFFJFQIUSA-N
XLogP1.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 138511647) is (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is C[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1OC(C)(C)C.
What is the InChIKey of (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is GTIXQFMECCNHAK-XFFJFQIUSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-9(15-11(2,3)4)10-7(13-6)5-8(12)14-10/h6-7,9-10H,5H2,1-4H3/t6-,7-,9+,10+/m1/s1.
What are the key properties of (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 214.26 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aR)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 138511647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).