(3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one

C16H17IO2 — CID 10338995

IUPAC(3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one
SMILESC[C@]12CC/C(=C(\I)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C16H17IO2/c1-15-9-7-12(16(15,19)10-8-13(15)18)14(17)11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3/b14-12+/t15-,16+/m1/s1
InChIKeyBOKLGZQXIGTGDV-VSFMZDRDSA-N
MW368.21 g/mol
LogP3.73
Rot. Bonds1

About (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one

(3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one (PubChem CID 10338995) has the molecular formula C16H17IO2 and a molecular weight of 368.21 g/mol. Its IUPAC name is (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one
PubChem CID10338995
Molecular FormulaC16H17IO2
Molecular Weight368.21 g/mol
Exact Mass368.03
IUPAC Name(3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one
SMILESC[C@]12CC/C(=C(\I)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C16H17IO2/c1-15-9-7-12(16(15,19)10-8-13(15)18)14(17)11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3/b14-12+/t15-,16+/m1/s1
InChIKeyBOKLGZQXIGTGDV-VSFMZDRDSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959831
(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101239826
(3aR,4R,5S,6aR)-4-acetyl-3a-hydroxy-6a-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729184
(3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one
CID 134844450
(3aS,8bS)-8b-hydroxy-3a-methyl-2,4-dihydro-1H-cyclopenta[a]inden-3-one
CID 134860940
(3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959833
(3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one
CID 134983332
(3aS,6aS)-3a-hydroxy-4-(4-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one
CID 134983590
(3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one
CID 134993501
(3aS,6aS)-3a-hydroxy-4-(3-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one
CID 134993551
6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one
CID 138963868
(1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one
CID 138963871

Frequently Asked Questions

What is the IUPAC name of (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one?
The IUPAC name of (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one (CID 10338995) is (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one.
What is the SMILES notation for (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one?
The canonical SMILES for (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one is C[C@]12CC/C(=C(\I)c3ccccc3)[C@@]1(O)CCC2=O.
What is the InChIKey of (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one?
The InChIKey is BOKLGZQXIGTGDV-VSFMZDRDSA-N. The full InChI is InChI=1S/C16H17IO2/c1-15-9-7-12(16(15,19)10-8-13(15)18)14(17)11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3/b14-12+/t15-,16+/m1/s1.
What are the key properties of (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one?
(3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one has a molecular weight of 368.21 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one is sourced from PubChem (CID 10338995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).