[(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate

C14H22O5 — CID 10683465

IUPAC[(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate
SMILESCC(=O)OC1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1
InChIInChI=1S/C14H22O5/c1-9(15)17-12-8-14(16)7-11(18-13(14)19-12)10-5-3-2-4-6-10/h10-13,16H,2-8H2,1H3/t11-,12?,13+,14+/m0/s1
InChIKeyLSPQRKJAZXDBCB-JLSHEFACSA-N
MW270.32 g/mol
LogP1.72
Rot. Bonds2

About [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate

[(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate (PubChem CID 10683465) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate
PubChem CID10683465
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate
SMILESCC(=O)OC1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1
InChIInChI=1S/C14H22O5/c1-9(15)17-12-8-14(16)7-11(18-13(14)19-12)10-5-3-2-4-6-10/h10-13,16H,2-8H2,1H3/t11-,12?,13+,14+/m0/s1
InChIKeyLSPQRKJAZXDBCB-JLSHEFACSA-N
XLogP1.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate?
The IUPAC name of [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate (CID 10683465) is [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate.
What is the SMILES notation for [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate?
The canonical SMILES for [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate is CC(=O)OC1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1.
What is the InChIKey of [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate?
The InChIKey is LSPQRKJAZXDBCB-JLSHEFACSA-N. The full InChI is InChI=1S/C14H22O5/c1-9(15)17-12-8-14(16)7-11(18-13(14)19-12)10-5-3-2-4-6-10/h10-13,16H,2-8H2,1H3/t11-,12?,13+,14+/m0/s1.
What are the key properties of [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate?
[(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate has a molecular weight of 270.32 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate is sourced from PubChem (CID 10683465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).