(3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one

C16H15BrO — CID 11779726

IUPAC(3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one
SMILESC[C@]12CC/C(=C(\Br)c3ccccc3)[C@H]1C=CC2=O
InChIInChI=1S/C16H15BrO/c1-16-10-9-12(13(16)7-8-14(16)18)15(17)11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3/b15-12+/t13-,16+/m1/s1
InChIKeyWYVOORKVLSGSML-GITXUTITSA-N
MW303.20 g/mol
LogP4.35
Rot. Bonds1

About (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one

(3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one (PubChem CID 11779726) has the molecular formula C16H15BrO and a molecular weight of 303.20 g/mol. Its IUPAC name is (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name(3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one
PubChem CID11779726
Molecular FormulaC16H15BrO
Molecular Weight303.20 g/mol
Exact Mass302.03
IUPAC Name(3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one
SMILESC[C@]12CC/C(=C(\Br)c3ccccc3)[C@H]1C=CC2=O
InChIInChI=1S/C16H15BrO/c1-16-10-9-12(13(16)7-8-14(16)18)15(17)11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3/b15-12+/t13-,16+/m1/s1
InChIKeyWYVOORKVLSGSML-GITXUTITSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one?
The IUPAC name of (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one (CID 11779726) is (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one.
What is the SMILES notation for (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one?
The canonical SMILES for (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one is C[C@]12CC/C(=C(\Br)c3ccccc3)[C@H]1C=CC2=O.
What is the InChIKey of (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one?
The InChIKey is WYVOORKVLSGSML-GITXUTITSA-N. The full InChI is InChI=1S/C16H15BrO/c1-16-10-9-12(13(16)7-8-14(16)18)15(17)11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3/b15-12+/t13-,16+/m1/s1.
What are the key properties of (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one?
(3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one has a molecular weight of 303.20 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4E,6aS)-4-[bromo(phenyl)methylidene]-6a-methyl-5,6-dihydro-3aH-pentalen-1-one is sourced from PubChem (CID 11779726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).