(4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one

C14H19BrO — CID 11231400

IUPAC(4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one
SMILESCC1=CC[C@H]2[C@](C)(CBr)C=CC[C@]2(C)C1=O
InChIInChI=1S/C14H19BrO/c1-10-5-6-11-13(2,9-15)7-4-8-14(11,3)12(10)16/h4-5,7,11H,6,8-9H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyVUCOEIWXRUBSDD-UBHSHLNASA-N
MW283.21 g/mol
LogP3.89
Rot. Bonds1

About (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one

(4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one (PubChem CID 11231400) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one
PubChem CID11231400
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name(4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one
SMILESCC1=CC[C@H]2[C@](C)(CBr)C=CC[C@]2(C)C1=O
InChIInChI=1S/C14H19BrO/c1-10-5-6-11-13(2,9-15)7-4-8-14(11,3)12(10)16/h4-5,7,11H,6,8-9H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyVUCOEIWXRUBSDD-UBHSHLNASA-N
XLogP3.89
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 ≤ 53.89
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'}

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Related Compounds

ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
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5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one
CID 129083427
(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15204350
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CID 557725
2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol
CID 91051487
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6958945
(5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one
CID 171803239
2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 3268771

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one?
The IUPAC name of (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one (CID 11231400) is (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one.
What is the SMILES notation for (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one?
The canonical SMILES for (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one is CC1=CC[C@H]2[C@](C)(CBr)C=CC[C@]2(C)C1=O.
What is the InChIKey of (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one?
The InChIKey is VUCOEIWXRUBSDD-UBHSHLNASA-N. The full InChI is InChI=1S/C14H19BrO/c1-10-5-6-11-13(2,9-15)7-4-8-14(11,3)12(10)16/h4-5,7,11H,6,8-9H2,1-3H3/t11-,13-,14-/m0/s1.
What are the key properties of (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one?
(4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one has a molecular weight of 283.21 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one is sourced from PubChem (CID 11231400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).