[(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate

C13H20O5 — CID 130351843

IUPAC[(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(O)O[C@H](C)[C@H]2[C@@H](C=O)[C@@H]1C
InChIInChI=1S/C13H20O5/c1-6-10(5-14)12-7(2)17-13(16)9(12)4-11(6)18-8(3)15/h5-7,9-13,16H,4H2,1-3H3/t6-,7+,9+,10-,11+,12+,13?/m0/s1
InChIKeyKOYHFRIAWKVMDS-BXFOTZMFSA-N
MW256.30 g/mol
LogP0.74
Rot. Bonds2

About [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate

[(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate (PubChem CID 130351843) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate
PubChem CID130351843
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(O)O[C@H](C)[C@H]2[C@@H](C=O)[C@@H]1C
InChIInChI=1S/C13H20O5/c1-6-10(5-14)12-7(2)17-13(16)9(12)4-11(6)18-8(3)15/h5-7,9-13,16H,4H2,1-3H3/t6-,7+,9+,10-,11+,12+,13?/m0/s1
InChIKeyKOYHFRIAWKVMDS-BXFOTZMFSA-N
XLogP0.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate?
The IUPAC name of [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate (CID 130351843) is [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate.
What is the SMILES notation for [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate?
The canonical SMILES for [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(O)O[C@H](C)[C@H]2[C@@H](C=O)[C@@H]1C.
What is the InChIKey of [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate?
The InChIKey is KOYHFRIAWKVMDS-BXFOTZMFSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-10(5-14)12-7(2)17-13(16)9(12)4-11(6)18-8(3)15/h5-7,9-13,16H,4H2,1-3H3/t6-,7+,9+,10-,11+,12+,13?/m0/s1.
What are the key properties of [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate?
[(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate has a molecular weight of 256.30 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate is sourced from PubChem (CID 130351843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).