[(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate

C14H20O5 — CID 11747585

IUPAC[(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate
SMILESCC(=O)O[C@]12CCCC[C@H]1O[C@@]1(CCCCO1)C2=O
InChIInChI=1S/C14H20O5/c1-10(15)18-13-7-3-2-6-11(13)19-14(12(13)16)8-4-5-9-17-14/h11H,2-9H2,1H3/t11-,13-,14+/m1/s1
InChIKeyRTAAYLXLOOARBF-BNOWGMLFSA-N
MW268.31 g/mol
LogP1.73
Rot. Bonds1

About [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate

[(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate (PubChem CID 11747585) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate.

Molecular Properties

Compound Name[(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate
PubChem CID11747585
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate
SMILESCC(=O)O[C@]12CCCC[C@H]1O[C@@]1(CCCCO1)C2=O
InChIInChI=1S/C14H20O5/c1-10(15)18-13-7-3-2-6-11(13)19-14(12(13)16)8-4-5-9-17-14/h11H,2-9H2,1H3/t11-,13-,14+/m1/s1
InChIKeyRTAAYLXLOOARBF-BNOWGMLFSA-N
XLogP1.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate?
The IUPAC name of [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate (CID 11747585) is [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate.
What is the SMILES notation for [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate?
The canonical SMILES for [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate is CC(=O)O[C@]12CCCC[C@H]1O[C@@]1(CCCCO1)C2=O.
What is the InChIKey of [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate?
The InChIKey is RTAAYLXLOOARBF-BNOWGMLFSA-N. The full InChI is InChI=1S/C14H20O5/c1-10(15)18-13-7-3-2-6-11(13)19-14(12(13)16)8-4-5-9-17-14/h11H,2-9H2,1H3/t11-,13-,14+/m1/s1.
What are the key properties of [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate?
[(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate has a molecular weight of 268.31 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7aR)-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3a-yl] acetate is sourced from PubChem (CID 11747585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).