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

C19H21FO2 — CID 69361381

IUPAC(3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2[C@@H](O)CCC[C@@]2(C)C/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C19H21FO2/c1-12-17-16(21)8-5-9-19(17,2)11-14(18(12)22)10-13-6-3-4-7-15(13)20/h3-4,6-7,10,16,21H,5,8-9,11H2,1-2H3/b14-10+/t16-,19-/m0/s1
InChIKeyDBZXLCWPDFFCEE-UEAZWZDRSA-N
MW300.37 g/mol
LogP4.05
Rot. Bonds1

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

(3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 69361381) has the molecular formula C19H21FO2 and a molecular weight of 300.37 g/mol. Its IUPAC name is (3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID69361381
Molecular FormulaC19H21FO2
Molecular Weight300.37 g/mol
Exact Mass300.15
IUPAC Name(3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2[C@@H](O)CCC[C@@]2(C)C/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C19H21FO2/c1-12-17-16(21)8-5-9-19(17,2)11-14(18(12)22)10-13-6-3-4-7-15(13)20/h3-4,6-7,10,16,21H,5,8-9,11H2,1-2H3/b14-10+/t16-,19-/m0/s1
InChIKeyDBZXLCWPDFFCEE-UEAZWZDRSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.05
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 (3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 69361381) is (3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2[C@@H](O)CCC[C@@]2(C)C/C(=C\c2ccccc2F)C1=O.
What is the InChIKey of (3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is DBZXLCWPDFFCEE-UEAZWZDRSA-N. The full InChI is InChI=1S/C19H21FO2/c1-12-17-16(21)8-5-9-19(17,2)11-14(18(12)22)10-13-6-3-4-7-15(13)20/h3-4,6-7,10,16,21H,5,8-9,11H2,1-2H3/b14-10+/t16-,19-/m0/s1.
What are the key properties of (3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 300.37 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 69361381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).