[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate

C14H20O4 — CID 10658458

IUPAC[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC2=C1CCC[C@@H]2OC(C)=O
InChIInChI=1S/C14H20O4/c1-9(15)17-13-7-3-6-12-11(13)5-4-8-14(12)18-10(2)16/h13-14H,3-8H2,1-2H3/t13-,14-/m0/s1
InChIKeyXARIOQWKNBJNRT-KBPBESRZSA-N
MW252.31 g/mol
LogP2.51
Rot. Bonds2

About [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate

[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate (PubChem CID 10658458) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
PubChem CID10658458
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC2=C1CCC[C@@H]2OC(C)=O
InChIInChI=1S/C14H20O4/c1-9(15)17-13-7-3-6-12-11(13)5-4-8-14(12)18-10(2)16/h13-14H,3-8H2,1-2H3/t13-,14-/m0/s1
InChIKeyXARIOQWKNBJNRT-KBPBESRZSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate (CID 10658458) is [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate is CC(=O)O[C@H]1CCCC2=C1CCC[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate?
The InChIKey is XARIOQWKNBJNRT-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(15)17-13-7-3-6-12-11(13)5-4-8-14(12)18-10(2)16/h13-14H,3-8H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate?
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate has a molecular weight of 252.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 10658458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).