(2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol

C18H21BrO2 — CID 130180423

IUPAC(2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol
SMILESCCc1ccc(Br)cc1C1=C(O)[C@H]2C3CCC(C3)[C@H]2C1O
InChIInChI=1S/C18H21BrO2/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/h5-6,8,10-11,14-15,17,20-21H,2-4,7H2,1H3/t10?,11?,14-,15+,17?/m1/s1
InChIKeyKKUXCFGHQLFTKO-UWTPAYGJSA-N
MW349.27 g/mol
LogP4.32
Rot. Bonds2

About (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol

(2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol (PubChem CID 130180423) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol.

Molecular Properties

Compound Name(2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol
PubChem CID130180423
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name(2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol
SMILESCCc1ccc(Br)cc1C1=C(O)[C@H]2C3CCC(C3)[C@H]2C1O
InChIInChI=1S/C18H21BrO2/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/h5-6,8,10-11,14-15,17,20-21H,2-4,7H2,1H3/t10?,11?,14-,15+,17?/m1/s1
InChIKeyKKUXCFGHQLFTKO-UWTPAYGJSA-N
XLogP4.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol?
The IUPAC name of (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol (CID 130180423) is (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol.
What is the SMILES notation for (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol?
The canonical SMILES for (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol is CCc1ccc(Br)cc1C1=C(O)[C@H]2C3CCC(C3)[C@H]2C1O.
What is the InChIKey of (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol?
The InChIKey is KKUXCFGHQLFTKO-UWTPAYGJSA-N. The full InChI is InChI=1S/C18H21BrO2/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/h5-6,8,10-11,14-15,17,20-21H,2-4,7H2,1H3/t10?,11?,14-,15+,17?/m1/s1.
What are the key properties of (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol?
(2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol has a molecular weight of 349.27 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(5-bromo-2-ethylphenyl)tricyclo[5.2.1.02,6]dec-3-ene-3,5-diol is sourced from PubChem (CID 130180423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).