(3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one

C15H18O3 — CID 10634166

IUPAC(3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one
SMILESC[C@@H]1CC(c2ccoc2)=C[C@]2(C1)C[C@H](C)C(=O)O2
InChIInChI=1S/C15H18O3/c1-10-5-13(12-3-4-17-9-12)8-15(6-10)7-11(2)14(16)18-15/h3-4,8-11H,5-7H2,1-2H3/t10-,11+,15+/m1/s1
InChIKeyYDUFVPKWFQXSAZ-ZETOZRRWSA-N
MW246.31 g/mol
LogP3.41
Rot. Bonds1

About (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one

(3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one (PubChem CID 10634166) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one.

Molecular Properties

Compound Name(3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one
PubChem CID10634166
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one
SMILESC[C@@H]1CC(c2ccoc2)=C[C@]2(C1)C[C@H](C)C(=O)O2
InChIInChI=1S/C15H18O3/c1-10-5-13(12-3-4-17-9-12)8-15(6-10)7-11(2)14(16)18-15/h3-4,8-11H,5-7H2,1-2H3/t10-,11+,15+/m1/s1
InChIKeyYDUFVPKWFQXSAZ-ZETOZRRWSA-N
XLogP3.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
The IUPAC name of (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one (CID 10634166) is (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one.
What is the SMILES notation for (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
The canonical SMILES for (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one is C[C@@H]1CC(c2ccoc2)=C[C@]2(C1)C[C@H](C)C(=O)O2.
What is the InChIKey of (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
The InChIKey is YDUFVPKWFQXSAZ-ZETOZRRWSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-5-13(12-3-4-17-9-12)8-15(6-10)7-11(2)14(16)18-15/h3-4,8-11H,5-7H2,1-2H3/t10-,11+,15+/m1/s1.
What are the key properties of (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
(3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one has a molecular weight of 246.31 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one is sourced from PubChem (CID 10634166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).