[(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate

C17H24O3 — CID 162897909

IUPAC[(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate
SMILESC=C(C)C1=CC(=O)[C@H]2CCC[C@H](C)[C@@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O3/c1-10(2)13-9-15(19)14-8-6-7-11(3)17(14,5)16(13)20-12(4)18/h9,11,14,16H,1,6-8H2,2-5H3/t11-,14+,16+,17+/m0/s1
InChIKeyQZZABCSUXPQUQB-ASTDHERZSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds2

About [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate

[(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate (PubChem CID 162897909) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate
PubChem CID162897909
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate
SMILESC=C(C)C1=CC(=O)[C@H]2CCC[C@H](C)[C@@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O3/c1-10(2)13-9-15(19)14-8-6-7-11(3)17(14,5)16(13)20-12(4)18/h9,11,14,16H,1,6-8H2,2-5H3/t11-,14+,16+,17+/m0/s1
InChIKeyQZZABCSUXPQUQB-ASTDHERZSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate (CID 162897909) is [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate is C=C(C)C1=CC(=O)[C@H]2CCC[C@H](C)[C@@]2(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate?
The InChIKey is QZZABCSUXPQUQB-ASTDHERZSA-N. The full InChI is InChI=1S/C17H24O3/c1-10(2)13-9-15(19)14-8-6-7-11(3)17(14,5)16(13)20-12(4)18/h9,11,14,16H,1,6-8H2,2-5H3/t11-,14+,16+,17+/m0/s1.
What are the key properties of [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate?
[(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 162897909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).