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

C28H32O2 — CID 11704040

IUPAC(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC#CCCCCCC#Cc1ccc(/C=C2\C[C@@]3(C)C(=C(C)C2=O)CCC[C@@H]3O)cc1
InChIInChI=1S/C28H32O2/c1-4-5-6-7-8-9-10-12-22-15-17-23(18-16-22)19-24-20-28(3)25(21(2)27(24)30)13-11-14-26(28)29/h1,15-19,26,29H,5-9,11,13-14,20H2,2-3H3/b24-19+/t26-,28-/m0/s1
InChIKeyVAZMWYVMAWNWAQ-HREGOHLTSA-N
MW400.56 g/mol
LogP5.85
Rot. Bonds5

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

(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 11704040) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID11704040
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC#CCCCCCC#Cc1ccc(/C=C2\C[C@@]3(C)C(=C(C)C2=O)CCC[C@@H]3O)cc1
InChIInChI=1S/C28H32O2/c1-4-5-6-7-8-9-10-12-22-15-17-23(18-16-22)19-24-20-28(3)25(21(2)27(24)30)13-11-14-26(28)29/h1,15-19,26,29H,5-9,11,13-14,20H2,2-3H3/b24-19+/t26-,28-/m0/s1
InChIKeyVAZMWYVMAWNWAQ-HREGOHLTSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 11704040) is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)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-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C#CCCCCCC#Cc1ccc(/C=C2\C[C@@]3(C)C(=C(C)C2=O)CCC[C@@H]3O)cc1.
What is the InChIKey of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is VAZMWYVMAWNWAQ-HREGOHLTSA-N. The full InChI is InChI=1S/C28H32O2/c1-4-5-6-7-8-9-10-12-22-15-17-23(18-16-22)19-24-20-28(3)25(21(2)27(24)30)13-11-14-26(28)29/h1,15-19,26,29H,5-9,11,13-14,20H2,2-3H3/b24-19+/t26-,28-/m0/s1.
What are the key properties of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 400.56 g/mol, XLogP of 5.85, 5 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-[(4-nona-1,8-diynylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 11704040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).