[(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate

C19H26O3 — CID 95565272

IUPAC[(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate
SMILESCC(=O)OC1=C2C(=O)CC[C@]2(C)CC2=C(C)CCC[C@@]2(C)C1
InChIInChI=1S/C19H26O3/c1-12-6-5-8-18(3)11-16(22-13(2)20)17-15(21)7-9-19(17,4)10-14(12)18/h5-11H2,1-4H3/t18-,19+/m0/s1
InChIKeyBHSSXACVWYUABP-RBUKOAKNSA-N
MW302.41 g/mol
LogP4.47
Rot. Bonds1

About [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate

[(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate (PubChem CID 95565272) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate.

Molecular Properties

Compound Name[(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate
PubChem CID95565272
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate
SMILESCC(=O)OC1=C2C(=O)CC[C@]2(C)CC2=C(C)CCC[C@@]2(C)C1
InChIInChI=1S/C19H26O3/c1-12-6-5-8-18(3)11-16(22-13(2)20)17-15(21)7-9-19(17,4)10-14(12)18/h5-11H2,1-4H3/t18-,19+/m0/s1
InChIKeyBHSSXACVWYUABP-RBUKOAKNSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate with MolForge

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Related Compounds

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2-bromo-3,7,7-trimethylcyclooct-2-en-1-one
CID 131870973
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162970925
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
2-acetyloxycyclohexene-1-carboxylic acid
CID 175607129
acetic acid;5,5-dimethylazocane-2,8-dione
CID 175986885
(2-prop-1-en-2-ylcyclohexen-1-yl) acetate
CID 101216460
(2-acetyl-3-oxocyclohexen-1-yl) acetate
CID 101237580
(5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate
CID 20762739
2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one
CID 71398484

Frequently Asked Questions

What is the IUPAC name of [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate?
The IUPAC name of [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate (CID 95565272) is [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate.
What is the SMILES notation for [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate?
The canonical SMILES for [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate is CC(=O)OC1=C2C(=O)CC[C@]2(C)CC2=C(C)CCC[C@@]2(C)C1.
What is the InChIKey of [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate?
The InChIKey is BHSSXACVWYUABP-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H26O3/c1-12-6-5-8-18(3)11-16(22-13(2)20)17-15(21)7-9-19(17,4)10-14(12)18/h5-11H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate?
[(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate has a molecular weight of 302.41 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate is sourced from PubChem (CID 95565272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).