(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one

C14H19BrO — CID 24894603

IUPAC(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one
SMILESCC(C)[C@H]1CCC2=CC(=O)C(Br)=CC[C@@]21C
InChIInChI=1S/C14H19BrO/c1-9(2)11-5-4-10-8-13(16)12(15)6-7-14(10,11)3/h6,8-9,11H,4-5,7H2,1-3H3/t11-,14+/m1/s1
InChIKeyHWMLMCLWJJACAD-RISCZKNCSA-N
MW283.21 g/mol
LogP4.24
Rot. Bonds1

About (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one

(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one (PubChem CID 24894603) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one.

Molecular Properties

Compound Name(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one
PubChem CID24894603
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one
SMILESCC(C)[C@H]1CCC2=CC(=O)C(Br)=CC[C@@]21C
InChIInChI=1S/C14H19BrO/c1-9(2)11-5-4-10-8-13(16)12(15)6-7-14(10,11)3/h6,8-9,11H,4-5,7H2,1-3H3/t11-,14+/m1/s1
InChIKeyHWMLMCLWJJACAD-RISCZKNCSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one
CID 11564556
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol
CID 11557955
(8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57264087
5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one
CID 123289464
(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol
CID 11850746
(8S,10S,13S,14S)-1,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 70494773
2-(1-methyl-2-oxo-5-propan-2-ylcyclopentyl)acetaldehyde
CID 86213229
(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one
CID 59842309
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315

Frequently Asked Questions

What is the IUPAC name of (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one?
The IUPAC name of (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one (CID 24894603) is (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one.
What is the SMILES notation for (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one?
The canonical SMILES for (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one is CC(C)[C@H]1CCC2=CC(=O)C(Br)=CC[C@@]21C.
What is the InChIKey of (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one?
The InChIKey is HWMLMCLWJJACAD-RISCZKNCSA-N. The full InChI is InChI=1S/C14H19BrO/c1-9(2)11-5-4-10-8-13(16)12(15)6-7-14(10,11)3/h6,8-9,11H,4-5,7H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one?
(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one has a molecular weight of 283.21 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one is sourced from PubChem (CID 24894603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).