[(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate

C17H22O4 — CID 162856737

IUPAC[(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)CC(=O)C(C(C)C)=CC2=C(C)C1=O
InChIInChI=1S/C17H22O4/c1-9(2)12-6-13-10(3)16(20)15(21-11(4)18)8-17(13,5)7-14(12)19/h6,9,15H,7-8H2,1-5H3/t15-,17+/m1/s1
InChIKeyGFSPNBGKSJFURU-WBVHZDCISA-N
MW290.36 g/mol
LogP2.77
Rot. Bonds2

About [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate

[(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate (PubChem CID 162856737) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate
PubChem CID162856737
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)CC(=O)C(C(C)C)=CC2=C(C)C1=O
InChIInChI=1S/C17H22O4/c1-9(2)12-6-13-10(3)16(20)15(21-11(4)18)8-17(13,5)7-14(12)19/h6,9,15H,7-8H2,1-5H3/t15-,17+/m1/s1
InChIKeyGFSPNBGKSJFURU-WBVHZDCISA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate (CID 162856737) is [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)CC(=O)C(C(C)C)=CC2=C(C)C1=O.
What is the InChIKey of [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate?
The InChIKey is GFSPNBGKSJFURU-WBVHZDCISA-N. The full InChI is InChI=1S/C17H22O4/c1-9(2)12-6-13-10(3)16(20)15(21-11(4)18)8-17(13,5)7-14(12)19/h6,9,15H,7-8H2,1-5H3/t15-,17+/m1/s1.
What are the key properties of [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate?
[(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 162856737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).