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

C19H21IO2 — CID 68964767

IUPAC(4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)CC(=Cc2ccc(I)cc2)C1=O
InChIInChI=1S/C19H21IO2/c1-12-16-4-3-5-17(21)19(16,2)11-14(18(12)22)10-13-6-8-15(20)9-7-13/h6-10,17,21H,3-5,11H2,1-2H3/t17-,19-/m0/s1
InChIKeyOBZWWZHYZMOODI-HKUYNNGSSA-N
MW408.28 g/mol
LogP4.51
Rot. Bonds1

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

(4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68964767) has the molecular formula C19H21IO2 and a molecular weight of 408.28 g/mol. Its IUPAC name is (4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68964767
Molecular FormulaC19H21IO2
Molecular Weight408.28 g/mol
Exact Mass408.06
IUPAC Name(4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)CC(=Cc2ccc(I)cc2)C1=O
InChIInChI=1S/C19H21IO2/c1-12-16-4-3-5-17(21)19(16,2)11-14(18(12)22)10-13-6-8-15(20)9-7-13/h6-10,17,21H,3-5,11H2,1-2H3/t17-,19-/m0/s1
InChIKeyOBZWWZHYZMOODI-HKUYNNGSSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68964767) is (4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(C)CC(=Cc2ccc(I)cc2)C1=O.
What is the InChIKey of (4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is OBZWWZHYZMOODI-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H21IO2/c1-12-16-4-3-5-17(21)19(16,2)11-14(18(12)22)10-13-6-8-15(20)9-7-13/h6-10,17,21H,3-5,11H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 408.28 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-hydroxy-3-[(4-iodophenyl)methylidene]-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68964767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).