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

C11H15O2Y- — CID 59954685

IUPAC1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium
SMILESCC(=O)C1=CO[CH-][C@@H]2C(C)CC[C@H]12.[Y]
InChIInChI=1S/C11H15O2.Y/c1-7-3-4-9-10(7)5-13-6-11(9)8(2)12;/h5-7,9-10H,3-4H2,1-2H3;/q-1;/t7?,9-,10+;/m0./s1
InChIKeyOEVOQONCFBVAGU-FZLMXZNUSA-N
MW268.14 g/mol
LogP2.31
Rot. Bonds1

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

1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium (PubChem CID 59954685) has the molecular formula C11H15O2Y- and a molecular weight of 268.14 g/mol. Its IUPAC name is 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium.

Molecular Properties

Compound Name1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium
PubChem CID59954685
Molecular FormulaC11H15O2Y-
Molecular Weight268.14 g/mol
Exact Mass268.01
IUPAC Name1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium
SMILESCC(=O)C1=CO[CH-][C@@H]2C(C)CC[C@H]12.[Y]
InChIInChI=1S/C11H15O2.Y/c1-7-3-4-9-10(7)5-13-6-11(9)8(2)12;/h5-7,9-10H,3-4H2,1-2H3;/q-1;/t7?,9-,10+;/m0./s1
InChIKeyOEVOQONCFBVAGU-FZLMXZNUSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
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
Methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 129826191
(4aR,7R,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 12311118

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium?
The IUPAC name of 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium (CID 59954685) is 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium.
What is the SMILES notation for 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium?
The canonical SMILES for 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium is CC(=O)C1=CO[CH-][C@@H]2C(C)CC[C@H]12.[Y].
What is the InChIKey of 1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium?
The InChIKey is OEVOQONCFBVAGU-FZLMXZNUSA-N. The full InChI is InChI=1S/C11H15O2.Y/c1-7-3-4-9-10(7)5-13-6-11(9)8(2)12;/h5-7,9-10H,3-4H2,1-2H3;/q-1;/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-1-id-4-yl]ethanone;yttrium?
1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium has a molecular weight of 268.14 g/mol, XLogP of 2.31, 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-1-id-4-yl]ethanone;yttrium is sourced from PubChem (CID 59954685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).