(2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C18H17BrO2 — CID 58061469

IUPAC(2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCc1ccc(Br)cc1C1=C(O)[C@H]2C3C=CC(C3)[C@H]2C1=O
InChIInChI=1S/C18H17BrO2/c1-2-9-5-6-12(19)8-13(9)16-17(20)14-10-3-4-11(7-10)15(14)18(16)21/h3-6,8,10-11,14-15,20H,2,7H2,1H3/t10?,11?,14-,15+/m0/s1
InChIKeyMORJRJPTFPTBQQ-RLNQVHQUSA-N
MW345.24 g/mol
LogP4.30
Rot. Bonds2

About (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 58061469) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID58061469
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name(2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCc1ccc(Br)cc1C1=C(O)[C@H]2C3C=CC(C3)[C@H]2C1=O
InChIInChI=1S/C18H17BrO2/c1-2-9-5-6-12(19)8-13(9)16-17(20)14-10-3-4-11(7-10)15(14)18(16)21/h3-6,8,10-11,14-15,20H,2,7H2,1H3/t10?,11?,14-,15+/m0/s1
InChIKeyMORJRJPTFPTBQQ-RLNQVHQUSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.30
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 (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 58061469) is (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CCc1ccc(Br)cc1C1=C(O)[C@H]2C3C=CC(C3)[C@H]2C1=O.
What is the InChIKey of (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is MORJRJPTFPTBQQ-RLNQVHQUSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-2-9-5-6-12(19)8-13(9)16-17(20)14-10-3-4-11(7-10)15(14)18(16)21/h3-6,8,10-11,14-15,20H,2,7H2,1H3/t10?,11?,14-,15+/m0/s1.
What are the key properties of (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 345.24 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 58061469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).