1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone

C11H16O2 — CID 59954686

IUPAC1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone
SMILESCC(=O)C1=COC[C@@H]2C(C)CC[C@H]12
InChIInChI=1S/C11H16O2/c1-7-3-4-9-10(7)5-13-6-11(9)8(2)12/h6-7,9-10H,3-5H2,1-2H3/t7?,9-,10+/m0/s1
InChIKeyQBASXCFPKLPUPZ-VYDKEIKOSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds1

About 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone

1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone (PubChem CID 59954686) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone
PubChem CID59954686
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone
SMILESCC(=O)C1=COC[C@@H]2C(C)CC[C@H]12
InChIInChI=1S/C11H16O2/c1-7-3-4-9-10(7)5-13-6-11(9)8(2)12/h6-7,9-10H,3-5H2,1-2H3/t7?,9-,10+/m0/s1
InChIKeyQBASXCFPKLPUPZ-VYDKEIKOSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone with MolForge

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Related Compounds

Nepetalactone
CID 92770
nepetalactone cis-trans-form
CID 161367
4abeta,7alpha,7abeta-Nepetalactone
CID 6431022
4aalpha,7alpha,7abeta-Nepetalactone
CID 442430
Nepetalactone, 4aa,7b, 7ab
CID 6431021
(4aR,7R,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 12311117
trans-trans-Nepetalactone
CID 6429144
(1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 130755197
(1R,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 130938465
US20230312476, Comparative Example 2
CID 59040690
US20230312476, Comparative Example 4
CID 89937373
(4aS,7R,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 12311119

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone?
The IUPAC name of 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone (CID 59954686) is 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone?
The canonical SMILES for 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone is CC(=O)C1=COC[C@@H]2C(C)CC[C@H]12.
What is the InChIKey of 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone?
The InChIKey is QBASXCFPKLPUPZ-VYDKEIKOSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-3-4-9-10(7)5-13-6-11(9)8(2)12/h6-7,9-10H,3-5H2,1-2H3/t7?,9-,10+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone?
1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone has a molecular weight of 180.25 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone is sourced from PubChem (CID 59954686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).