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

C12H18O4 — CID 10955258

IUPAC(2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one
SMILESO=C1[C@]2(CCCCO2)O[C@@H]2CCCC[C@]12O
InChIInChI=1S/C12H18O4/c13-10-11(14)6-2-1-5-9(11)16-12(10)7-3-4-8-15-12/h9,14H,1-8H2/t9-,11-,12+/m1/s1
InChIKeyAFXXWRGSBSAXAU-JLLWLGSASA-N
MW226.27 g/mol
LogP1.16
Rot. Bonds

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

(2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one (PubChem CID 10955258) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one.

Molecular Properties

Compound Name(2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one
PubChem CID10955258
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one
SMILESO=C1[C@]2(CCCCO2)O[C@@H]2CCCC[C@]12O
InChIInChI=1S/C12H18O4/c13-10-11(14)6-2-1-5-9(11)16-12(10)7-3-4-8-15-12/h9,14H,1-8H2/t9-,11-,12+/m1/s1
InChIKeyAFXXWRGSBSAXAU-JLLWLGSASA-N
XLogP1.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one?
The IUPAC name of (2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one (CID 10955258) is (2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one.
What is the SMILES notation for (2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one?
The canonical SMILES for (2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one is O=C1[C@]2(CCCCO2)O[C@@H]2CCCC[C@]12O.
What is the InChIKey of (2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one?
The InChIKey is AFXXWRGSBSAXAU-JLLWLGSASA-N. The full InChI is InChI=1S/C12H18O4/c13-10-11(14)6-2-1-5-9(11)16-12(10)7-3-4-8-15-12/h9,14H,1-8H2/t9-,11-,12+/m1/s1.
What are the key properties of (2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one?
(2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one has a molecular weight of 226.27 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one is sourced from PubChem (CID 10955258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).