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

C11H16O4 — CID 10998327

IUPAC(3R,3aR,6S,6aS)-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-/m1/s1
InChIKeyAKGDZWRMFDLKFE-BZNPZCIMSA-N
MW212.24 g/mol
LogP1.28
Rot. Bonds3

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

(3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione (PubChem CID 10998327) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
PubChem CID10998327
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3R,3aR,6S,6aS)-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-/m1/s1
InChIKeyAKGDZWRMFDLKFE-BZNPZCIMSA-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

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

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Related Compounds

6-hexyl-3-methyl-(3S,3aS,6R,6aR)-perhydrofuro[3,4-b]furan-2,4-dione
CID 101515910
(3S,3aR,6aR)-6a-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276145
(3R,3aR,6R,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 101821092
(3S,3aR,6R,6aS)-6-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276098
(3R,3aS,6aS)-6a-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276139
Avenaciolid 4
CID 139583210
(3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 11219009
5-{1-[(3-Methyl-pentyl)oxy]propyl}tetrahydro-[3,3'-bifuran]-2,2'(3h,3'h)-dione
CID 154926309
6-(2,5-dioxooxolan-3-yl)-4-methyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione
CID 198055
6-Butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 14635158
(3aS,6S,6aR)-6-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione
CID 102167162
(3R,3aR,6R,6aR)-3,6-dipropyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione
CID 134900618

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
The IUPAC name of (3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione (CID 10998327) is (3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione.
What is the SMILES notation for (3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
The canonical SMILES for (3R,3aR,6S,6aS)-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 (3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
The InChIKey is AKGDZWRMFDLKFE-BZNPZCIMSA-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-/m1/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
(3R,3aR,6S,6aS)-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 (3R,3aR,6S,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione is sourced from PubChem (CID 10998327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).