3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C10H16O3 — CID 5249605

IUPAC3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC1CCC2C(C)C(O)OC(=O)C12
InChIInChI=1S/C10H16O3/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5-9,11H,3-4H2,1-2H3
InChIKeyPLWVFYKDQKCFIY-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.16
Rot. Bonds

About 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 5249605) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID5249605
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC1CCC2C(C)C(O)OC(=O)C12
InChIInChI=1S/C10H16O3/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5-9,11H,3-4H2,1-2H3
InChIKeyPLWVFYKDQKCFIY-UHFFFAOYSA-N
XLogP1.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 5249605) is 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is CC1CCC2C(C)C(O)OC(=O)C12.
What is the InChIKey of 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is PLWVFYKDQKCFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5-9,11H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 5249605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).