(1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane

C24H24Br4O2 — CID 129198895

IUPAC(1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane
SMILESCOc1c(Br)cc(C2(c3cc(Br)c(OC)c(Br)c3)C[C@@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1Br
InChIInChI=1S/C24H24Br4O2/c1-29-22-18(25)7-13(8-19(22)26)24(14-9-20(27)23(30-2)21(28)10-14)11-12-6-17(24)16-5-3-4-15(12)16/h7-10,12,15-17H,3-6,11H2,1-2H3/t12-,15+,16+,17-/m0/s1
InChIKeyNZWDVQNXOKOESJ-DXEWXGHRSA-N
MW664.07 g/mol
LogP8.50
Rot. Bonds4

About (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane

(1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane (PubChem CID 129198895) has the molecular formula C24H24Br4O2 and a molecular weight of 664.07 g/mol. Its IUPAC name is (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane
PubChem CID129198895
Molecular FormulaC24H24Br4O2
Molecular Weight664.07 g/mol
Exact Mass659.85
IUPAC Name(1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane
SMILESCOc1c(Br)cc(C2(c3cc(Br)c(OC)c(Br)c3)C[C@@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1Br
InChIInChI=1S/C24H24Br4O2/c1-29-22-18(25)7-13(8-19(22)26)24(14-9-20(27)23(30-2)21(28)10-14)11-12-6-17(24)16-5-3-4-15(12)16/h7-10,12,15-17H,3-6,11H2,1-2H3/t12-,15+,16+,17-/m0/s1
InChIKeyNZWDVQNXOKOESJ-DXEWXGHRSA-N
XLogP8.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.07
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane (CID 129198895) is (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane is COc1c(Br)cc(C2(c3cc(Br)c(OC)c(Br)c3)C[C@@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1Br.
What is the InChIKey of (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane?
The InChIKey is NZWDVQNXOKOESJ-DXEWXGHRSA-N. The full InChI is InChI=1S/C24H24Br4O2/c1-29-22-18(25)7-13(8-19(22)26)24(14-9-20(27)23(30-2)21(28)10-14)11-12-6-17(24)16-5-3-4-15(12)16/h7-10,12,15-17H,3-6,11H2,1-2H3/t12-,15+,16+,17-/m0/s1.
What are the key properties of (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane?
(1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane has a molecular weight of 664.07 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-8,8-bis(3,5-dibromo-4-methoxyphenyl)tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 129198895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).