[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate

C14H20O3 — CID 101267182

IUPAC[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1CCC2=C(C)C(=O)CC[C@@]2(C)C1
InChIInChI=1S/C14H20O3/c1-9-12-5-4-11(17-10(2)15)8-14(12,3)7-6-13(9)16/h11H,4-8H2,1-3H3/t11-,14+/m1/s1
InChIKeyNKVZJGFSOMHYFK-RISCZKNCSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds1

About [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate

[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate (PubChem CID 101267182) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
PubChem CID101267182
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1CCC2=C(C)C(=O)CC[C@@]2(C)C1
InChIInChI=1S/C14H20O3/c1-9-12-5-4-11(17-10(2)15)8-14(12,3)7-6-13(9)16/h11H,4-8H2,1-3H3/t11-,14+/m1/s1
InChIKeyNKVZJGFSOMHYFK-RISCZKNCSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
(17-acetyloxy-4,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 540983
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
CID 14287744
(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 142265754
(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11064354
[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11890424
[(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 163017604
diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
CID 102575600
2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one
CID 71398484
[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
[(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
CID 163111550

Frequently Asked Questions

What is the IUPAC name of [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate (CID 101267182) is [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate is CC(=O)O[C@@H]1CCC2=C(C)C(=O)CC[C@@]2(C)C1.
What is the InChIKey of [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate?
The InChIKey is NKVZJGFSOMHYFK-RISCZKNCSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-12-5-4-11(17-10(2)15)8-14(12,3)7-6-13(9)16/h11H,4-8H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate?
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate has a molecular weight of 236.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 101267182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).