(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one

C12H18O2 — CID 101274662

IUPAC(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
SMILESCCOC1=C[C@H]2CC(C)(C)C[C@H]2C1=O
InChIInChI=1S/C12H18O2/c1-4-14-10-5-8-6-12(2,3)7-9(8)11(10)13/h5,8-9H,4,6-7H2,1-3H3/t8-,9+/m0/s1
InChIKeySWVVIZODIXLVRG-DTWKUNHWSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds2

About (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one

(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one (PubChem CID 101274662) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
PubChem CID101274662
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
SMILESCCOC1=C[C@H]2CC(C)(C)C[C@H]2C1=O
InChIInChI=1S/C12H18O2/c1-4-14-10-5-8-6-12(2,3)7-9(8)11(10)13/h5,8-9H,4,6-7H2,1-3H3/t8-,9+/m0/s1
InChIKeySWVVIZODIXLVRG-DTWKUNHWSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
Ethyl (1s,4r)-2-(7,7-dimethyl-4-vinylbicyclo-[2.2.1]hept-2-en-2-yl)-2-oxoacetate
CID 12989625
(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 13284025
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 101274660
9-Methoxy-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
CID 162416553
(1R,6R)-4-methoxy-6,9,9-trimethylbicyclo[4.2.1]non-3-en-2-one
CID 10081797
(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
CID 10398151
(1R,2R,5R)-1,2-dimethyl-5-[(2S)-2-methyl-3-oxo-5-propan-2-ylfuran-2-yl]cyclopentane-1-carbaldehyde
CID 124098954
(1R,2R,5R)-1,2-dimethyl-5-[(2S)-2-methyl-5-(2-methylpropyl)-3-oxofuran-2-yl]cyclopentane-1-carbaldehyde
CID 124100968
(3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
CID 10489332
(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 10560211

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one (CID 101274662) is (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one is CCOC1=C[C@H]2CC(C)(C)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one?
The InChIKey is SWVVIZODIXLVRG-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-14-10-5-8-6-12(2,3)7-9(8)11(10)13/h5,8-9H,4,6-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one?
(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 101274662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).