[(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate

C17H28O3 — CID 162982846

IUPAC[(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C17H28O3/c1-10(2)13-8-9-17(5)14(19)7-6-11(3)15(17)16(13)20-12(4)18/h10,13-16,19H,3,6-9H2,1-2,4-5H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyHQYCGRFKNPIXFB-BIVLZKPYSA-N
MW280.41 g/mol
LogP3.32
Rot. Bonds2

About [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate

[(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate (PubChem CID 162982846) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
PubChem CID162982846
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C17H28O3/c1-10(2)13-8-9-17(5)14(19)7-6-11(3)15(17)16(13)20-12(4)18/h10,13-16,19H,3,6-9H2,1-2,4-5H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyHQYCGRFKNPIXFB-BIVLZKPYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate (CID 162982846) is [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate is C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate?
The InChIKey is HQYCGRFKNPIXFB-BIVLZKPYSA-N. The full InChI is InChI=1S/C17H28O3/c1-10(2)13-8-9-17(5)14(19)7-6-11(3)15(17)16(13)20-12(4)18/h10,13-16,19H,3,6-9H2,1-2,4-5H3/t13-,14+,15+,16-,17-/m0/s1.
What are the key properties of [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate?
[(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 162982846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).