3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

C20H20Br2O2 — CID 3251420

IUPAC3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1c(Br)cc2c(c1-c1c(O)c(Br)cc3c1CCCC3)CCCC2
InChIInChI=1S/C20H20Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h9-10,23-24H,1-8H2
InChIKeyWDRTXCNGVVLRSZ-UHFFFAOYSA-N
MW452.19 g/mol
LogP6.05
Rot. Bonds1

About 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 3251420) has the molecular formula C20H20Br2O2 and a molecular weight of 452.19 g/mol. Its IUPAC name is 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID3251420
Molecular FormulaC20H20Br2O2
Molecular Weight452.19 g/mol
Exact Mass449.98
IUPAC Name3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1c(Br)cc2c(c1-c1c(O)c(Br)cc3c1CCCC3)CCCC2
InChIInChI=1S/C20H20Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h9-10,23-24H,1-8H2
InChIKeyWDRTXCNGVVLRSZ-UHFFFAOYSA-N
XLogP6.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.19
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 3251420) is 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1c(Br)cc2c(c1-c1c(O)c(Br)cc3c1CCCC3)CCCC2.
What is the InChIKey of 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is WDRTXCNGVVLRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h9-10,23-24H,1-8H2.
What are the key properties of 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 452.19 g/mol, XLogP of 6.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 3251420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).