[(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

C17H22O3 — CID 10754799

IUPAC[(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESC=C(C)[C@H]1CC2=C(C)C(=O)C=C[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H22O3/c1-10(2)13-8-14-11(3)15(19)6-7-17(14,5)16(9-13)20-12(4)18/h6-7,13,16H,1,8-9H2,2-5H3/t13-,16-,17-/m0/s1
InChIKeyJELSLYVHHUYBNO-JQFCIGGWSA-N
MW274.36 g/mol
LogP3.37
Rot. Bonds2

About [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

[(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (PubChem CID 10754799) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
PubChem CID10754799
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESC=C(C)[C@H]1CC2=C(C)C(=O)C=C[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H22O3/c1-10(2)13-8-14-11(3)15(19)6-7-17(14,5)16(9-13)20-12(4)18/h6-7,13,16H,1,8-9H2,2-5H3/t13-,16-,17-/m0/s1
InChIKeyJELSLYVHHUYBNO-JQFCIGGWSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (CID 10754799) is [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is C=C(C)[C@H]1CC2=C(C)C(=O)C=C[C@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is JELSLYVHHUYBNO-JQFCIGGWSA-N. The full InChI is InChI=1S/C17H22O3/c1-10(2)13-8-14-11(3)15(19)6-7-17(14,5)16(9-13)20-12(4)18/h6-7,13,16H,1,8-9H2,2-5H3/t13-,16-,17-/m0/s1.
What are the key properties of [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
[(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 10754799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).