[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate

C12H20O2 — CID 66824801

IUPAC[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CCC[C@H]2CCCC[C@H]12
InChIInChI=1S/C12H20O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h10-12H,2-8H2,1H3/t10-,11+,12?/m1/s1
InChIKeyNTGSSTZHLSIDLC-UBNQGINQSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds1

About [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate

[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate (PubChem CID 66824801) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
PubChem CID66824801
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CCC[C@H]2CCCC[C@H]12
InChIInChI=1S/C12H20O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h10-12H,2-8H2,1H3/t10-,11+,12?/m1/s1
InChIKeyNTGSSTZHLSIDLC-UBNQGINQSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
The IUPAC name of [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate (CID 66824801) is [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate is CC(=O)OC1CCC[C@H]2CCCC[C@H]12.
What is the InChIKey of [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
The InChIKey is NTGSSTZHLSIDLC-UBNQGINQSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h10-12H,2-8H2,1H3/t10-,11+,12?/m1/s1.
What are the key properties of [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate has a molecular weight of 196.29 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 66824801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).