3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one

C18H24O2S — CID 67680666

IUPAC3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one
SMILESCC1=CC(C)SC(CC2=C(O)C3(CCCCC3)CC2=O)=C1
InChIInChI=1S/C18H24O2S/c1-12-8-13(2)21-14(9-12)10-15-16(19)11-18(17(15)20)6-4-3-5-7-18/h8-9,13,20H,3-7,10-11H2,1-2H3
InChIKeyVWWFMYHURDQEMH-UHFFFAOYSA-N
MW304.46 g/mol
LogP5.08
Rot. Bonds2

About 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one

3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one (PubChem CID 67680666) has the molecular formula C18H24O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one
PubChem CID67680666
Molecular FormulaC18H24O2S
Molecular Weight304.46 g/mol
Exact Mass304.15
IUPAC Name3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one
SMILESCC1=CC(C)SC(CC2=C(O)C3(CCCCC3)CC2=O)=C1
InChIInChI=1S/C18H24O2S/c1-12-8-13(2)21-14(9-12)10-15-16(19)11-18(17(15)20)6-4-3-5-7-18/h8-9,13,20H,3-7,10-11H2,1-2H3
InChIKeyVWWFMYHURDQEMH-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one (CID 67680666) is 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one is CC1=CC(C)SC(CC2=C(O)C3(CCCCC3)CC2=O)=C1.
What is the InChIKey of 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one?
The InChIKey is VWWFMYHURDQEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-12-8-13(2)21-14(9-12)10-15-16(19)11-18(17(15)20)6-4-3-5-7-18/h8-9,13,20H,3-7,10-11H2,1-2H3.
What are the key properties of 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one?
3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one has a molecular weight of 304.46 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-2H-thiopyran-6-yl)methyl]-4-hydroxyspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67680666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).