(3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

C12H20O4 — CID 10609394

IUPAC(3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCC[C@@H]1O[C@@H](OC)[C@H]2[C@@H]1OC(=O)[C@@H]2C
InChIInChI=1S/C12H20O4/c1-4-5-6-8-10-9(12(14-3)15-8)7(2)11(13)16-10/h7-10,12H,4-6H2,1-3H3/t7-,8+,9-,10-,12-/m1/s1
InChIKeyZZXYOOYUASOJRP-VEOFNUSFSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds4

About (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

(3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (PubChem CID 10609394) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
PubChem CID10609394
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCC[C@@H]1O[C@@H](OC)[C@H]2[C@@H]1OC(=O)[C@@H]2C
InChIInChI=1S/C12H20O4/c1-4-5-6-8-10-9(12(14-3)15-8)7(2)11(13)16-10/h7-10,12H,4-6H2,1-3H3/t7-,8+,9-,10-,12-/m1/s1
InChIKeyZZXYOOYUASOJRP-VEOFNUSFSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The IUPAC name of (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (CID 10609394) is (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.
What is the SMILES notation for (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The canonical SMILES for (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is CCCC[C@@H]1O[C@@H](OC)[C@H]2[C@@H]1OC(=O)[C@@H]2C.
What is the InChIKey of (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The InChIKey is ZZXYOOYUASOJRP-VEOFNUSFSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-8-10-9(12(14-3)15-8)7(2)11(13)16-10/h7-10,12H,4-6H2,1-3H3/t7-,8+,9-,10-,12-/m1/s1.
What are the key properties of (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
(3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is sourced from PubChem (CID 10609394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).