(3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione

C11H16O4 — CID 10081899

IUPAC(3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
SMILESCCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C11H16O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h6-9H,3-5H2,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeyAKGDZWRMFDLKFE-KZVJFYERSA-N
MW212.24 g/mol
LogP1.28
Rot. Bonds3

About (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione

(3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione (PubChem CID 10081899) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione.

Molecular Properties

Compound Name(3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
PubChem CID10081899
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
SMILESCCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C11H16O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h6-9H,3-5H2,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeyAKGDZWRMFDLKFE-KZVJFYERSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
The IUPAC name of (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione (CID 10081899) is (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione.
What is the SMILES notation for (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
The canonical SMILES for (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione is CCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@H]2C.
What is the InChIKey of (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
The InChIKey is AKGDZWRMFDLKFE-KZVJFYERSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h6-9H,3-5H2,1-2H3/t6-,7+,8-,9-/m0/s1.
What are the key properties of (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
(3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione has a molecular weight of 212.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione is sourced from PubChem (CID 10081899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).