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

C19H23FO2 — CID 68965015

IUPAC(3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1C(=O)/C(=C\c2ccccc2F)C[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H23FO2/c1-12-15-7-5-9-17(21)19(15,2)11-14(18(12)22)10-13-6-3-4-8-16(13)20/h3-4,6,8,10,12,15,17,21H,5,7,9,11H2,1-2H3/b14-10-/t12?,15?,17-,19-/m0/s1
InChIKeyCZNJELMVRKOZEG-VRTGPJRFSA-N
MW302.39 g/mol
LogP3.99
Rot. Bonds1

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

(3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 68965015) has the molecular formula C19H23FO2 and a molecular weight of 302.39 g/mol. Its IUPAC name is (3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID68965015
Molecular FormulaC19H23FO2
Molecular Weight302.39 g/mol
Exact Mass302.17
IUPAC Name(3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1C(=O)/C(=C\c2ccccc2F)C[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H23FO2/c1-12-15-7-5-9-17(21)19(15,2)11-14(18(12)22)10-13-6-3-4-8-16(13)20/h3-4,6,8,10,12,15,17,21H,5,7,9,11H2,1-2H3/b14-10-/t12?,15?,17-,19-/m0/s1
InChIKeyCZNJELMVRKOZEG-VRTGPJRFSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.99
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 (3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 68965015) is (3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CC1C(=O)/C(=C\c2ccccc2F)C[C@@]2(C)C1CCC[C@@H]2O.
What is the InChIKey of (3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is CZNJELMVRKOZEG-VRTGPJRFSA-N. The full InChI is InChI=1S/C19H23FO2/c1-12-15-7-5-9-17(21)19(15,2)11-14(18(12)22)10-13-6-3-4-8-16(13)20/h3-4,6,8,10,12,15,17,21H,5,7,9,11H2,1-2H3/b14-10-/t12?,15?,17-,19-/m0/s1.
What are the key properties of (3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 302.39 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 68965015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).