(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C12H20O2 — CID 134856071

IUPAC(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCCOC1C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C12H20O2/c1-2-3-4-14-12-7-9-5-11(13)6-10(9)8-12/h9-10,12H,2-8H2,1H3/t9-,10+,12?
InChIKeyCOHOQEPMFKADME-DHHPTOIESA-N
MW196.29 g/mol
LogP2.56
Rot. Bonds4

About (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 134856071) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID134856071
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCCOC1C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C12H20O2/c1-2-3-4-14-12-7-9-5-11(13)6-10(9)8-12/h9-10,12H,2-8H2,1H3/t9-,10+,12?
InChIKeyCOHOQEPMFKADME-DHHPTOIESA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cioteronel
CID 55994
rac-(3aR,5R,6aS)-5-hydroxy-octahydropentalen-2-one
CID 21669370
rac-(3aR,5R,6aS)-5-methoxy-octahydropentalen-2-one
CID 10997248
(3'aS,6'aR)-5,5-dimethyl-hexahydro-1'H-spiro[1,3-dioxane-2,2'-pentalene]-5'-one
CID 11009611
5,5-dimethyl-hexahydro-1'H-spiro[1,3-dioxane-2,2'-pentalene]-5'-one
CID 13247523
1,5-Cis-verknupften
CID 378378
(3aS,4R,6aS)-4-[(5S)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 378381
6-(5-Ethoxyhept-1-yl)bicyclo[3.3.0]octan-3-one
CID 10400739
Ethocyn
CID 131801058
5-Hydroxy-hexahydro-pentalen-2-one
CID 13041833
(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 13041835
(3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 76970935

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 134856071) is (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CCCCOC1C[C@H]2CC(=O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is COHOQEPMFKADME-DHHPTOIESA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-14-12-7-9-5-11(13)6-10(9)8-12/h9-10,12H,2-8H2,1H3/t9-,10+,12?.
What are the key properties of (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 134856071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).