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

C20H24O2 — CID 68964664

IUPAC(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2cccc(C)c2)C1=O
InChIInChI=1S/C20H24O2/c1-13-6-4-7-15(10-13)11-16-12-20(3)17(14(2)19(16)22)8-5-9-18(20)21/h4,6-7,10-11,18,21H,5,8-9,12H2,1-3H3/b16-11+/t18-,20-/m0/s1
InChIKeyAQYDZMVKJIMPFM-IVDQYXKXSA-N
MW296.41 g/mol
LogP4.22
Rot. Bonds1

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

(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68964664) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68964664
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2cccc(C)c2)C1=O
InChIInChI=1S/C20H24O2/c1-13-6-4-7-15(10-13)11-16-12-20(3)17(14(2)19(16)22)8-5-9-18(20)21/h4,6-7,10-11,18,21H,5,8-9,12H2,1-3H3/b16-11+/t18-,20-/m0/s1
InChIKeyAQYDZMVKJIMPFM-IVDQYXKXSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.22
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,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68964664) is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2cccc(C)c2)C1=O.
What is the InChIKey of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is AQYDZMVKJIMPFM-IVDQYXKXSA-N. The full InChI is InChI=1S/C20H24O2/c1-13-6-4-7-15(10-13)11-16-12-20(3)17(14(2)19(16)22)8-5-9-18(20)21/h4,6-7,10-11,18,21H,5,8-9,12H2,1-3H3/b16-11+/t18-,20-/m0/s1.
What are the key properties of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 296.41 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68964664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).