(1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one

C19H19BrO2 — CID 58061553

IUPAC(1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one
SMILESCCc1ccc(Br)cc1C1=C(O)C2C(C1=O)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C19H19BrO2/c1-2-10-7-8-13(20)9-14(10)17-18(21)15-11-3-4-12(6-5-11)16(15)19(17)22/h3-4,7-9,11-12,15-16,21H,2,5-6H2,1H3/t11-,12+,15?,16?/m1/s1
InChIKeyNGJKEUAAFLFWPX-XQOMNBSISA-N
MW359.26 g/mol
LogP4.69
Rot. Bonds2

About (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one

(1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one (PubChem CID 58061553) has the molecular formula C19H19BrO2 and a molecular weight of 359.26 g/mol. Its IUPAC name is (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one
PubChem CID58061553
Molecular FormulaC19H19BrO2
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Name(1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one
SMILESCCc1ccc(Br)cc1C1=C(O)C2C(C1=O)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C19H19BrO2/c1-2-10-7-8-13(20)9-14(10)17-18(21)15-11-3-4-12(6-5-11)16(15)19(17)22/h3-4,7-9,11-12,15-16,21H,2,5-6H2,1H3/t11-,12+,15?,16?/m1/s1
InChIKeyNGJKEUAAFLFWPX-XQOMNBSISA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one?
The IUPAC name of (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one (CID 58061553) is (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one.
What is the SMILES notation for (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one?
The canonical SMILES for (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one is CCc1ccc(Br)cc1C1=C(O)C2C(C1=O)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one?
The InChIKey is NGJKEUAAFLFWPX-XQOMNBSISA-N. The full InChI is InChI=1S/C19H19BrO2/c1-2-10-7-8-13(20)9-14(10)17-18(21)15-11-3-4-12(6-5-11)16(15)19(17)22/h3-4,7-9,11-12,15-16,21H,2,5-6H2,1H3/t11-,12+,15?,16?/m1/s1.
What are the key properties of (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one?
(1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one has a molecular weight of 359.26 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one is sourced from PubChem (CID 58061553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).