[(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate

C16H26O2 — CID 54470961

IUPAC[(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CCC=C2C(C)(C)C(C)CC[C@@]21C
InChIInChI=1S/C16H26O2/c1-11-9-10-16(5)13(15(11,3)4)7-6-8-14(16)18-12(2)17/h7,11,14H,6,8-10H2,1-5H3/t11?,14?,16-/m0/s1
InChIKeyXIIDQFAKETWBEO-INORYPFCSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds1

About [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate

[(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate (PubChem CID 54470961) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate
PubChem CID54470961
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CCC=C2C(C)(C)C(C)CC[C@@]21C
InChIInChI=1S/C16H26O2/c1-11-9-10-16(5)13(15(11,3)4)7-6-8-14(16)18-12(2)17/h7,11,14H,6,8-10H2,1-5H3/t11?,14?,16-/m0/s1
InChIKeyXIIDQFAKETWBEO-INORYPFCSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate
CID 70672709
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 541199
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837522
[(8'R,9'S,10'R,13'S,14'S,17'R)-4',4',10',13'-tetramethylspiro[1,3-dioxolane-2,3'-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 99576637
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 69163622
(17-acetyloxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3725516
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159

Frequently Asked Questions

What is the IUPAC name of [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate (CID 54470961) is [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate is CC(=O)OC1CCC=C2C(C)(C)C(C)CC[C@@]21C.
What is the InChIKey of [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate?
The InChIKey is XIIDQFAKETWBEO-INORYPFCSA-N. The full InChI is InChI=1S/C16H26O2/c1-11-9-10-16(5)13(15(11,3)4)7-6-8-14(16)18-12(2)17/h7,11,14H,6,8-10H2,1-5H3/t11?,14?,16-/m0/s1.
What are the key properties of [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate?
[(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 54470961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).