(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C15H15BrO2 — CID 59446081

IUPAC(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCOc1ccc(C2=C(Br)C(=O)[C@H]3CCC[C@@H]23)cc1
InChIInChI=1S/C15H15BrO2/c1-18-10-7-5-9(6-8-10)13-11-3-2-4-12(11)15(17)14(13)16/h5-8,11-12H,2-4H2,1H3/t11-,12+/m1/s1
InChIKeyBXTZAMBYSCYSCR-NEPJUHHUSA-N
MW307.19 g/mol
LogP3.80
Rot. Bonds2

About (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 59446081) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID59446081
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Name(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCOc1ccc(C2=C(Br)C(=O)[C@H]3CCC[C@@H]23)cc1
InChIInChI=1S/C15H15BrO2/c1-18-10-7-5-9(6-8-10)13-11-3-2-4-12(11)15(17)14(13)16/h5-8,11-12H,2-4H2,1H3/t11-,12+/m1/s1
InChIKeyBXTZAMBYSCYSCR-NEPJUHHUSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 59446081) is (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is COc1ccc(C2=C(Br)C(=O)[C@H]3CCC[C@@H]23)cc1.
What is the InChIKey of (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is BXTZAMBYSCYSCR-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H15BrO2/c1-18-10-7-5-9(6-8-10)13-11-3-2-4-12(11)15(17)14(13)16/h5-8,11-12H,2-4H2,1H3/t11-,12+/m1/s1.
What are the key properties of (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 307.19 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 59446081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).