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

C21H26O4 — CID 68966800

IUPAC(4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCOc1ccc(C=C2C[C@@]3(C)C(=C(C)C2=O)CCC[C@@H]3O)cc1OC
InChIInChI=1S/C21H26O4/c1-13-16-6-5-7-19(22)21(16,2)12-15(20(13)23)10-14-8-9-17(24-3)18(11-14)25-4/h8-11,19,22H,5-7,12H2,1-4H3/t19-,21-/m0/s1
InChIKeyAEFVYALZDIUNAZ-FPOVZHCZSA-N
MW342.44 g/mol
LogP3.93
Rot. Bonds3

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

(4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68966800) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68966800
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCOc1ccc(C=C2C[C@@]3(C)C(=C(C)C2=O)CCC[C@@H]3O)cc1OC
InChIInChI=1S/C21H26O4/c1-13-16-6-5-7-19(22)21(16,2)12-15(20(13)23)10-14-8-9-17(24-3)18(11-14)25-4/h8-11,19,22H,5-7,12H2,1-4H3/t19-,21-/m0/s1
InChIKeyAEFVYALZDIUNAZ-FPOVZHCZSA-N
XLogP3.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68966800) is (4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is COc1ccc(C=C2C[C@@]3(C)C(=C(C)C2=O)CCC[C@@H]3O)cc1OC.
What is the InChIKey of (4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is AEFVYALZDIUNAZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H26O4/c1-13-16-6-5-7-19(22)21(16,2)12-15(20(13)23)10-14-8-9-17(24-3)18(11-14)25-4/h8-11,19,22H,5-7,12H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of (4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 342.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68966800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).