[(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate

C17H22O4 — CID 42638465

IUPAC[(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21
InChIInChI=1S/C17H22O4/c1-8(2)12-7-13(19)10(4)15-14(20)6-9(3)17(16(12)15)21-11(5)18/h6,8,12,16-17H,7H2,1-5H3/t12-,16-,17+/m0/s1
InChIKeyIMPYLWTUBJWLNC-AFAVFJNCSA-N
MW290.36 g/mol
LogP2.62
Rot. Bonds2

About [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate

[(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate (PubChem CID 42638465) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate
PubChem CID42638465
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21
InChIInChI=1S/C17H22O4/c1-8(2)12-7-13(19)10(4)15-14(20)6-9(3)17(16(12)15)21-11(5)18/h6,8,12,16-17H,7H2,1-5H3/t12-,16-,17+/m0/s1
InChIKeyIMPYLWTUBJWLNC-AFAVFJNCSA-N
XLogP2.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate with MolForge

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Related Compounds

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Sarcostolide F
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(9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
CID 71694469
[(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate
CID 162662954
Clavirolide B
CID 23426977
Clavirolide D
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Clavulactone
CID 44567097

Frequently Asked Questions

What is the IUPAC name of [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate (CID 42638465) is [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate is CC(=O)O[C@@H]1C(C)=CC(=O)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21.
What is the InChIKey of [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is IMPYLWTUBJWLNC-AFAVFJNCSA-N. The full InChI is InChI=1S/C17H22O4/c1-8(2)12-7-13(19)10(4)15-14(20)6-9(3)17(16(12)15)21-11(5)18/h6,8,12,16-17H,7H2,1-5H3/t12-,16-,17+/m0/s1.
What are the key properties of [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate?
[(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 42638465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).