5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one

C9H14O3 — CID 22168792

IUPAC5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCC1(O)CCC2C(=O)OCCC21
InChIInChI=1S/C9H14O3/c1-9(11)4-2-6-7(9)3-5-12-8(6)10/h6-7,11H,2-5H2,1H3
InChIKeyIVQSOHIUCHXKIC-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds

About 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one

5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one (PubChem CID 22168792) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
PubChem CID22168792
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCC1(O)CCC2C(=O)OCCC21
InChIInChI=1S/C9H14O3/c1-9(11)4-2-6-7(9)3-5-12-8(6)10/h6-7,11H,2-5H2,1H3
InChIKeyIVQSOHIUCHXKIC-UHFFFAOYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The IUPAC name of 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one (CID 22168792) is 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one is CC1(O)CCC2C(=O)OCCC21.
What is the InChIKey of 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The InChIKey is IVQSOHIUCHXKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(11)4-2-6-7(9)3-5-12-8(6)10/h6-7,11H,2-5H2,1H3.
What are the key properties of 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 22168792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).