(2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one

C12H18O3 — CID 11769755

IUPAC(2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one
SMILESO=C1[C@H]2CCCC[C@H]2O[C@@]12CCCCO2
InChIInChI=1S/C12H18O3/c13-11-9-5-1-2-6-10(9)15-12(11)7-3-4-8-14-12/h9-10H,1-8H2/t9-,10+,12-/m0/s1
InChIKeyVWRJLPFDBGBZTA-UMNHJUIQSA-N
MW210.27 g/mol
LogP2.04
Rot. Bonds

About (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one

(2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one (PubChem CID 11769755) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one.

Molecular Properties

Compound Name(2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one
PubChem CID11769755
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one
SMILESO=C1[C@H]2CCCC[C@H]2O[C@@]12CCCCO2
InChIInChI=1S/C12H18O3/c13-11-9-5-1-2-6-10(9)15-12(11)7-3-4-8-14-12/h9-10H,1-8H2/t9-,10+,12-/m0/s1
InChIKeyVWRJLPFDBGBZTA-UMNHJUIQSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one?
The IUPAC name of (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one (CID 11769755) is (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one.
What is the SMILES notation for (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one?
The canonical SMILES for (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one is O=C1[C@H]2CCCC[C@H]2O[C@@]12CCCCO2.
What is the InChIKey of (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one?
The InChIKey is VWRJLPFDBGBZTA-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H18O3/c13-11-9-5-1-2-6-10(9)15-12(11)7-3-4-8-14-12/h9-10H,1-8H2/t9-,10+,12-/m0/s1.
What are the key properties of (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one?
(2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one has a molecular weight of 210.27 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-3-one is sourced from PubChem (CID 11769755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).