[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate

C17H24O3 — CID 23427473

IUPAC[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)CCC2=CCC[C@H](C)[C@@]2(C)/C=C\1C
InChIInChI=1S/C17H24O3/c1-11-10-17(4)12(2)6-5-7-14(17)8-9-15(19)16(11)20-13(3)18/h7,10,12,16H,5-6,8-9H2,1-4H3/b11-10-/t12-,16-,17+/m0/s1
InChIKeyATDIGRXZVZQKTH-VKTZLRNASA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds1

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

[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate (PubChem CID 23427473) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate.

Molecular Properties

Compound Name[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate
PubChem CID23427473
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)CCC2=CCC[C@H](C)[C@@]2(C)/C=C\1C
InChIInChI=1S/C17H24O3/c1-11-10-17(4)12(2)6-5-7-14(17)8-9-15(19)16(11)20-13(3)18/h7,10,12,16H,5-6,8-9H2,1-4H3/b11-10-/t12-,16-,17+/m0/s1
InChIKeyATDIGRXZVZQKTH-VKTZLRNASA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate with MolForge

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Related Compounds

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Anthoptilide A
CID 21775679
Anthoptilide B
CID 21775680
Cespihypotin R
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Cespitulactone A Monoacetate
CID 44410615
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CID 101596704
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate?
The IUPAC name of [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate (CID 23427473) is [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate.
What is the SMILES notation for [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate?
The canonical SMILES for [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate is CC(=O)O[C@@H]1C(=O)CCC2=CCC[C@H](C)[C@@]2(C)/C=C\1C.
What is the InChIKey of [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate?
The InChIKey is ATDIGRXZVZQKTH-VKTZLRNASA-N. The full InChI is InChI=1S/C17H24O3/c1-11-10-17(4)12(2)6-5-7-14(17)8-9-15(19)16(11)20-13(3)18/h7,10,12,16H,5-6,8-9H2,1-4H3/b11-10-/t12-,16-,17+/m0/s1.
What are the key properties of [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate?
[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate is sourced from PubChem (CID 23427473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).