[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate

C17H22O4 — CID 5326391

IUPAC[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)CCC2=CC(=O)C[C@H](C)[C@@]2(C)/C=C\1C
InChIInChI=1S/C17H22O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,16H,5-7H2,1-4H3/b10-9-/t11-,16-,17+/m0/s1
InChIKeyHAKXFVQZZGAKIY-JMFGWXFPSA-N
MW290.36 g/mol
LogP2.77
Rot. Bonds1

About [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate

[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate (PubChem CID 5326391) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate.

Molecular Properties

Compound Name[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate
PubChem CID5326391
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)CCC2=CC(=O)C[C@H](C)[C@@]2(C)/C=C\1C
InChIInChI=1S/C17H22O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,16H,5-7H2,1-4H3/b10-9-/t11-,16-,17+/m0/s1
InChIKeyHAKXFVQZZGAKIY-JMFGWXFPSA-N
XLogP2.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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

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,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate?
The IUPAC name of [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate (CID 5326391) is [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate.
What is the SMILES notation for [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate?
The canonical SMILES for [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate is CC(=O)O[C@@H]1C(=O)CCC2=CC(=O)C[C@H](C)[C@@]2(C)/C=C\1C.
What is the InChIKey of [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate?
The InChIKey is HAKXFVQZZGAKIY-JMFGWXFPSA-N. The full InChI is InChI=1S/C17H22O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,16H,5-7H2,1-4H3/b10-9-/t11-,16-,17+/m0/s1.
What are the key properties of [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate?
[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-3,7-dioxo-2,5,6,8-tetrahydro-1H-benzo[8]annulen-8-yl] acetate is sourced from PubChem (CID 5326391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).