(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one

C12H18O4 — CID 10727935

IUPAC(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one
SMILESO=C1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1
InChIInChI=1S/C12H18O4/c13-10-7-12(14)6-9(15-11(12)16-10)8-4-2-1-3-5-8/h8-9,11,14H,1-7H2/t9-,11+,12+/m0/s1
InChIKeyLSGYSFZCXHBVEK-MVWJERBFSA-N
MW226.27 g/mol
LogP1.36
Rot. Bonds1

About (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one

(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one (PubChem CID 10727935) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one.

Molecular Properties

Compound Name(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one
PubChem CID10727935
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one
SMILESO=C1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1
InChIInChI=1S/C12H18O4/c13-10-7-12(14)6-9(15-11(12)16-10)8-4-2-1-3-5-8/h8-9,11,14H,1-7H2/t9-,11+,12+/m0/s1
InChIKeyLSGYSFZCXHBVEK-MVWJERBFSA-N
XLogP1.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one?
The IUPAC name of (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one (CID 10727935) is (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one.
What is the SMILES notation for (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one?
The canonical SMILES for (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one is O=C1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1.
What is the InChIKey of (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one?
The InChIKey is LSGYSFZCXHBVEK-MVWJERBFSA-N. The full InChI is InChI=1S/C12H18O4/c13-10-7-12(14)6-9(15-11(12)16-10)8-4-2-1-3-5-8/h8-9,11,14H,1-7H2/t9-,11+,12+/m0/s1.
What are the key properties of (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one?
(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one has a molecular weight of 226.27 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one is sourced from PubChem (CID 10727935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).