1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one

C13H22O2 — CID 10921893

IUPAC1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one
SMILES[2H]C([2H])([2H])[C@]1([2H])O[C@@H]2CCC[C@@H]2[C@]1([2H])C(=O)CCCC
InChIInChI=1S/C13H22O2/c1-3-4-7-11(14)13-9(2)15-12-8-5-6-10(12)13/h9-10,12-13H,3-8H2,1-2H3/t9-,10-,12+,13+/m0/s1/i2D3,9D,13D
InChIKeyFIDQAEVRRQLTCX-YGKMEJCASA-N
MW215.35 g/mol
LogP2.95
Rot. Bonds5

About 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one

1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one (PubChem CID 10921893) has the molecular formula C13H22O2 and a molecular weight of 215.35 g/mol. Its IUPAC name is 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one
PubChem CID10921893
Molecular FormulaC13H22O2
Molecular Weight215.35 g/mol
Exact Mass215.19
IUPAC Name1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one
SMILES[2H]C([2H])([2H])[C@]1([2H])O[C@@H]2CCC[C@@H]2[C@]1([2H])C(=O)CCCC
InChIInChI=1S/C13H22O2/c1-3-4-7-11(14)13-9(2)15-12-8-5-6-10(12)13/h9-10,12-13H,3-8H2,1-2H3/t9-,10-,12+,13+/m0/s1/i2D3,9D,13D
InChIKeyFIDQAEVRRQLTCX-YGKMEJCASA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one with MolForge

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Related Compounds

(3S,3aS,6aS)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265863
(3R,3aS,6aS)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265865
1-[(2R,3R,3aS,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
CID 12061548
1-Methyl-6-oxaspiro[4.4]nonan-2-one
CID 14028106
1-[(2R,5S)-5-ethyl-2,4-dimethyloxolan-2-yl]propan-2-one
CID 21582354
Methyl (1r,2r)-3-oxo-2-pentylcyclopentane acetate
CID 129865648
ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate
CID 134980362
ethyl 4-[(3S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate
CID 134980363
3-(2-Oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 135004916
(3S,3aS)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265860
(3R,3aS)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265867
(3R,3aS,6aR)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265870

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one?
The IUPAC name of 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one (CID 10921893) is 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one.
What is the SMILES notation for 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one?
The canonical SMILES for 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one is [2H]C([2H])([2H])[C@]1([2H])O[C@@H]2CCC[C@@H]2[C@]1([2H])C(=O)CCCC.
What is the InChIKey of 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one?
The InChIKey is FIDQAEVRRQLTCX-YGKMEJCASA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-7-11(14)13-9(2)15-12-8-5-6-10(12)13/h9-10,12-13H,3-8H2,1-2H3/t9-,10-,12+,13+/m0/s1/i2D3,9D,13D.
What are the key properties of 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one?
1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one has a molecular weight of 215.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one is sourced from PubChem (CID 10921893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).