(1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one

C15H21BrO — CID 11011928

IUPAC(1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one
SMILESC=C(C)[C@H]1CC[C@@]2(C)C=CC(=O)[C@@](C)(Br)[C@@H]2C1
InChIInChI=1S/C15H21BrO/c1-10(2)11-5-7-14(3)8-6-13(17)15(4,16)12(14)9-11/h6,8,11-12H,1,5,7,9H2,2-4H3/t11-,12+,14-,15-/m0/s1
InChIKeyZUULELXRSJILDT-NEBZKDRISA-N
MW297.24 g/mol
LogP4.28
Rot. Bonds1

About (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one

(1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one (PubChem CID 11011928) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one.

Molecular Properties

Compound Name(1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one
PubChem CID11011928
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name(1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one
SMILESC=C(C)[C@H]1CC[C@@]2(C)C=CC(=O)[C@@](C)(Br)[C@@H]2C1
InChIInChI=1S/C15H21BrO/c1-10(2)11-5-7-14(3)8-6-13(17)15(4,16)12(14)9-11/h6,8,11-12H,1,5,7,9H2,2-4H3/t11-,12+,14-,15-/m0/s1
InChIKeyZUULELXRSJILDT-NEBZKDRISA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one with MolForge

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Related Compounds

(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 163108210
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
CID 164910073
1-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 162855920
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
CID 57391671
8-bromo-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 163114558
(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 57409769
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
(1S,2S,4R)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 15906521
(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
CID 71520154
cis-(1R,4R)-2-[(2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]tellanyl-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 177393311

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one?
The IUPAC name of (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one (CID 11011928) is (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one.
What is the SMILES notation for (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one?
The canonical SMILES for (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one is C=C(C)[C@H]1CC[C@@]2(C)C=CC(=O)[C@@](C)(Br)[C@@H]2C1.
What is the InChIKey of (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one?
The InChIKey is ZUULELXRSJILDT-NEBZKDRISA-N. The full InChI is InChI=1S/C15H21BrO/c1-10(2)11-5-7-14(3)8-6-13(17)15(4,16)12(14)9-11/h6,8,11-12H,1,5,7,9H2,2-4H3/t11-,12+,14-,15-/m0/s1.
What are the key properties of (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one?
(1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one has a molecular weight of 297.24 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one is sourced from PubChem (CID 11011928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).