1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one

C11H16O3 — CID 130146468

IUPAC1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one
SMILESCC(=O)CC1C=CC2COC(O)C21C
InChIInChI=1S/C11H16O3/c1-7(12)5-8-3-4-9-6-14-10(13)11(8,9)2/h3-4,8-10,13H,5-6H2,1-2H3
InChIKeyAJFHPADVKFCSKF-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.12
Rot. Bonds2

About 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one

1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one (PubChem CID 130146468) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one
PubChem CID130146468
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one
SMILESCC(=O)CC1C=CC2COC(O)C21C
InChIInChI=1S/C11H16O3/c1-7(12)5-8-3-4-9-6-14-10(13)11(8,9)2/h3-4,8-10,13H,5-6H2,1-2H3
InChIKeyAJFHPADVKFCSKF-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one
CID 10932720
1-[(3aS,4R,6aR)-3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one
CID 130892038

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one?
The IUPAC name of 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one (CID 130146468) is 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one.
What is the SMILES notation for 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one?
The canonical SMILES for 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one is CC(=O)CC1C=CC2COC(O)C21C.
What is the InChIKey of 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one?
The InChIKey is AJFHPADVKFCSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(12)5-8-3-4-9-6-14-10(13)11(8,9)2/h3-4,8-10,13H,5-6H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one?
1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one is sourced from PubChem (CID 130146468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).