(4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C19H21BrO2 — CID 68965194

IUPAC(4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC[C@H]1C(=Cc2ccccc2Br)C(=O)C=C2CCC[C@H](O)[C@]21C
InChIInChI=1S/C19H21BrO2/c1-12-15(10-13-6-3-4-8-16(13)20)17(21)11-14-7-5-9-18(22)19(12,14)2/h3-4,6,8,10-12,18,22H,5,7,9H2,1-2H3/t12-,18-,19-/m0/s1
InChIKeyFOGDBRGEAVHTRC-NXXSPTCGSA-N
MW361.28 g/mol
LogP4.53
Rot. Bonds1

About (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68965194) has the molecular formula C19H21BrO2 and a molecular weight of 361.28 g/mol. Its IUPAC name is (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68965194
Molecular FormulaC19H21BrO2
Molecular Weight361.28 g/mol
Exact Mass360.07
IUPAC Name(4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC[C@H]1C(=Cc2ccccc2Br)C(=O)C=C2CCC[C@H](O)[C@]21C
InChIInChI=1S/C19H21BrO2/c1-12-15(10-13-6-3-4-8-16(13)20)17(21)11-14-7-5-9-18(22)19(12,14)2/h3-4,6,8,10-12,18,22H,5,7,9H2,1-2H3/t12-,18-,19-/m0/s1
InChIKeyFOGDBRGEAVHTRC-NXXSPTCGSA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68965194) is (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C[C@H]1C(=Cc2ccccc2Br)C(=O)C=C2CCC[C@H](O)[C@]21C.
What is the InChIKey of (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is FOGDBRGEAVHTRC-NXXSPTCGSA-N. The full InChI is InChI=1S/C19H21BrO2/c1-12-15(10-13-6-3-4-8-16(13)20)17(21)11-14-7-5-9-18(22)19(12,14)2/h3-4,6,8,10-12,18,22H,5,7,9H2,1-2H3/t12-,18-,19-/m0/s1.
What are the key properties of (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 361.28 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5S)-3-[(2-bromophenyl)methylidene]-5-hydroxy-4,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68965194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).