4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol

C32H44Br2O3 — CID 159043477

IUPAC4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol
SMILESBrc1ccc(OC2CCC3(CCCC3)CC2)cc1.OC1CCC2(CCCC2)CC1.Oc1ccc(Br)cc1
InChIInChI=1S/C16H21BrO.C10H18O.C6H5BrO/c17-13-3-5-14(6-4-13)18-15-7-11-16(12-8-15)9-1-2-10-16;11-9-3-7-10(8-4-9)5-1-2-6-10;7-5-1-3-6(8)4-2-5/h3-6,15H,1-2,7-12H2;9,11H,1-8H2;1-4,8H
InChIKeyJWJDNHGOCMOCPA-UHFFFAOYSA-N
MW636.51 g/mol
LogP9.97
Rot. Bonds2

About 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol

4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol (PubChem CID 159043477) has the molecular formula C32H44Br2O3 and a molecular weight of 636.51 g/mol. Its IUPAC name is 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol.

Molecular Properties

Compound Name4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol
PubChem CID159043477
Molecular FormulaC32H44Br2O3
Molecular Weight636.51 g/mol
Exact Mass634.17
IUPAC Name4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol
SMILESBrc1ccc(OC2CCC3(CCCC3)CC2)cc1.OC1CCC2(CCCC2)CC1.Oc1ccc(Br)cc1
InChIInChI=1S/C16H21BrO.C10H18O.C6H5BrO/c17-13-3-5-14(6-4-13)18-15-7-11-16(12-8-15)9-1-2-10-16;11-9-3-7-10(8-4-9)5-1-2-6-10;7-5-1-3-6(8)4-2-5/h3-6,15H,1-2,7-12H2;9,11H,1-8H2;1-4,8H
InChIKeyJWJDNHGOCMOCPA-UHFFFAOYSA-N
XLogP9.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.51
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol 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 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol?
The IUPAC name of 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol (CID 159043477) is 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol.
What is the SMILES notation for 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol?
The canonical SMILES for 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol is Brc1ccc(OC2CCC3(CCCC3)CC2)cc1.OC1CCC2(CCCC2)CC1.Oc1ccc(Br)cc1.
What is the InChIKey of 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol?
The InChIKey is JWJDNHGOCMOCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO.C10H18O.C6H5BrO/c17-13-3-5-14(6-4-13)18-15-7-11-16(12-8-15)9-1-2-10-16;11-9-3-7-10(8-4-9)5-1-2-6-10;7-5-1-3-6(8)4-2-5/h3-6,15H,1-2,7-12H2;9,11H,1-8H2;1-4,8H.
What are the key properties of 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol?
4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol has a molecular weight of 636.51 g/mol, XLogP of 9.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol is sourced from PubChem (CID 159043477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).