(2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

C19H23BrO2 — CID 149162662

IUPAC(2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESC[C@@H]1C(O)CC[C@]2(C)C(=O)/C(=C/c3cccc(Br)c3)CCC12
InChIInChI=1S/C19H23BrO2/c1-12-16-7-6-14(10-13-4-3-5-15(20)11-13)18(22)19(16,2)9-8-17(12)21/h3-5,10-12,16-17,21H,6-9H2,1-2H3/b14-10+/t12-,16?,17?,19-/m0/s1
InChIKeyUNMNCWPFIDZMOO-MVDANUPASA-N
MW363.30 g/mol
LogP4.61
Rot. Bonds1

About (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

(2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (PubChem CID 149162662) has the molecular formula C19H23BrO2 and a molecular weight of 363.30 g/mol. Its IUPAC name is (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
PubChem CID149162662
Molecular FormulaC19H23BrO2
Molecular Weight363.30 g/mol
Exact Mass362.09
IUPAC Name(2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESC[C@@H]1C(O)CC[C@]2(C)C(=O)/C(=C/c3cccc(Br)c3)CCC12
InChIInChI=1S/C19H23BrO2/c1-12-16-7-6-14(10-13-4-3-5-15(20)11-13)18(22)19(16,2)9-8-17(12)21/h3-5,10-12,16-17,21H,6-9H2,1-2H3/b14-10+/t12-,16?,17?,19-/m0/s1
InChIKeyUNMNCWPFIDZMOO-MVDANUPASA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.61
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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Related Compounds

4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid
CID 68964199
(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 149162667
(1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one
CID 142378194
(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 118366091
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2375285
(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
CID 92857916
(2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 153485565
1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene
CID 121281160
(3S,8S,9R,10R,13R,14R)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 162812749
(3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11897752
1-bromo-3-(cyclohexylidenemethyl)benzene
CID 121281167
(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703506

Frequently Asked Questions

What is the IUPAC name of (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The IUPAC name of (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (CID 149162662) is (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The canonical SMILES for (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is C[C@@H]1C(O)CC[C@]2(C)C(=O)/C(=C/c3cccc(Br)c3)CCC12.
What is the InChIKey of (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The InChIKey is UNMNCWPFIDZMOO-MVDANUPASA-N. The full InChI is InChI=1S/C19H23BrO2/c1-12-16-7-6-14(10-13-4-3-5-15(20)11-13)18(22)19(16,2)9-8-17(12)21/h3-5,10-12,16-17,21H,6-9H2,1-2H3/b14-10+/t12-,16?,17?,19-/m0/s1.
What are the key properties of (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
(2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one has a molecular weight of 363.30 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is sourced from PubChem (CID 149162662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).