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

C11H18O4 — CID 101137173

IUPAC(3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCC[C@H]1OC(O)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C11H18O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h6-9,11,13H,3-5H2,1-2H3/t6-,7+,8-,9-,11?/m0/s1
InChIKeyUBYZUNSHSRYBNP-OKTGDZTBSA-N
MW214.26 g/mol
LogP1.07
Rot. Bonds3

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

(3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (PubChem CID 101137173) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
PubChem CID101137173
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCC[C@H]1OC(O)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C11H18O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h6-9,11,13H,3-5H2,1-2H3/t6-,7+,8-,9-,11?/m0/s1
InChIKeyUBYZUNSHSRYBNP-OKTGDZTBSA-N
XLogP1.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The IUPAC name of (3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (CID 101137173) is (3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.
What is the SMILES notation for (3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The canonical SMILES for (3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one 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-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The InChIKey is UBYZUNSHSRYBNP-OKTGDZTBSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h6-9,11,13H,3-5H2,1-2H3/t6-,7+,8-,9-,11?/m0/s1.
What are the key properties of (3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
(3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one has a molecular weight of 214.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR)-6-butyl-4-hydroxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is sourced from PubChem (CID 101137173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).