4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one

C12H20O3 — CID 10560497

IUPAC4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1CC2(C[C@@H]1C)OCCO2
InChIInChI=1S/C12H20O3/c1-9-7-12(14-5-6-15-12)8-11(9)4-3-10(2)13/h9,11H,3-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyMJHRNBJQKFQNNK-GXSJLCMTSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds3

About 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one

4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one (PubChem CID 10560497) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one.

Molecular Properties

Compound Name4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one
PubChem CID10560497
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1CC2(C[C@@H]1C)OCCO2
InChIInChI=1S/C12H20O3/c1-9-7-12(14-5-6-15-12)8-11(9)4-3-10(2)13/h9,11H,3-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyMJHRNBJQKFQNNK-GXSJLCMTSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one?
The IUPAC name of 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one (CID 10560497) is 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one.
What is the SMILES notation for 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one?
The canonical SMILES for 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one is CC(=O)CC[C@@H]1CC2(C[C@@H]1C)OCCO2.
What is the InChIKey of 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one?
The InChIKey is MJHRNBJQKFQNNK-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H20O3/c1-9-7-12(14-5-6-15-12)8-11(9)4-3-10(2)13/h9,11H,3-8H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one?
4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one is sourced from PubChem (CID 10560497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).