(2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one

C10H14O4 — CID 134142246

IUPAC(2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one
SMILESC[C@@H]1CCC[C@@]2(O[C@H](O)C=CC2=O)O1
InChIInChI=1S/C10H14O4/c1-7-3-2-6-10(13-7)8(11)4-5-9(12)14-10/h4-5,7,9,12H,2-3,6H2,1H3/t7-,9+,10+/m1/s1
InChIKeyVQPCEYJOGDXUFW-JEZHCXPESA-N
MW198.22 g/mol
LogP0.75
Rot. Bonds

About (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one

(2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one (PubChem CID 134142246) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one.

Molecular Properties

Compound Name(2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one
PubChem CID134142246
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one
SMILESC[C@@H]1CCC[C@@]2(O[C@H](O)C=CC2=O)O1
InChIInChI=1S/C10H14O4/c1-7-3-2-6-10(13-7)8(11)4-5-9(12)14-10/h4-5,7,9,12H,2-3,6H2,1H3/t7-,9+,10+/m1/s1
InChIKeyVQPCEYJOGDXUFW-JEZHCXPESA-N
XLogP0.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one?
The IUPAC name of (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one (CID 134142246) is (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one.
What is the SMILES notation for (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one?
The canonical SMILES for (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one is C[C@@H]1CCC[C@@]2(O[C@H](O)C=CC2=O)O1.
What is the InChIKey of (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one?
The InChIKey is VQPCEYJOGDXUFW-JEZHCXPESA-N. The full InChI is InChI=1S/C10H14O4/c1-7-3-2-6-10(13-7)8(11)4-5-9(12)14-10/h4-5,7,9,12H,2-3,6H2,1H3/t7-,9+,10+/m1/s1.
What are the key properties of (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one?
(2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one is sourced from PubChem (CID 134142246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).