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

C27H28O2 — CID 68961600

IUPAC(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)CC(=Cc2ccc(C=Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C27H28O2/c1-19-24-9-6-10-25(28)27(24,2)18-23(26(19)29)17-22-15-13-21(14-16-22)12-11-20-7-4-3-5-8-20/h3-5,7-8,11-17,25,28H,6,9-10,18H2,1-2H3/t25-,27-/m0/s1
InChIKeyQJYARJPGDZESST-BDYUSTAISA-N
MW384.52 g/mol
LogP6.08
Rot. Bonds3

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

(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68961600) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68961600
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)CC(=Cc2ccc(C=Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C27H28O2/c1-19-24-9-6-10-25(28)27(24,2)18-23(26(19)29)17-22-15-13-21(14-16-22)12-11-20-7-4-3-5-8-20/h3-5,7-8,11-17,25,28H,6,9-10,18H2,1-2H3/t25-,27-/m0/s1
InChIKeyQJYARJPGDZESST-BDYUSTAISA-N
XLogP6.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68961600) is (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(C)CC(=Cc2ccc(C=Cc3ccccc3)cc2)C1=O.
What is the InChIKey of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is QJYARJPGDZESST-BDYUSTAISA-N. The full InChI is InChI=1S/C27H28O2/c1-19-24-9-6-10-25(28)27(24,2)18-23(26(19)29)17-22-15-13-21(14-16-22)12-11-20-7-4-3-5-8-20/h3-5,7-8,11-17,25,28H,6,9-10,18H2,1-2H3/t25-,27-/m0/s1.
What are the key properties of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 384.52 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[[4-(2-phenylethenyl)phenyl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68961600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).