(1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol

C14H11Br2IO3 — CID 134936152

IUPAC(1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
SMILESCOc1ccc(C2(O)C(Br)=C(Br)[C@H]3C=C[C@@H]2O3)cc1I
InChIInChI=1S/C14H11Br2IO3/c1-19-9-3-2-7(6-8(9)17)14(18)11-5-4-10(20-11)12(15)13(14)16/h2-6,10-11,18H,1H3/t10-,11+,14?/m1/s1
InChIKeyOCKDAQMJFQPXSL-ZAZPPBBNSA-N
MW513.95 g/mol
LogP3.83
Rot. Bonds2

About (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol

(1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol (PubChem CID 134936152) has the molecular formula C14H11Br2IO3 and a molecular weight of 513.95 g/mol. Its IUPAC name is (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol.

Molecular Properties

Compound Name(1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
PubChem CID134936152
Molecular FormulaC14H11Br2IO3
Molecular Weight513.95 g/mol
Exact Mass511.81
IUPAC Name(1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
SMILESCOc1ccc(C2(O)C(Br)=C(Br)[C@H]3C=C[C@@H]2O3)cc1I
InChIInChI=1S/C14H11Br2IO3/c1-19-9-3-2-7(6-8(9)17)14(18)11-5-4-10(20-11)12(15)13(14)16/h2-6,10-11,18H,1H3/t10-,11+,14?/m1/s1
InChIKeyOCKDAQMJFQPXSL-ZAZPPBBNSA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
CID 11177546
2-iodo-4-(3-iodo-4-methoxyphenyl)-1-methoxybenzene
CID 14778921
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 67512931
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
1-bromo-4-iodo-2-methoxybenzene;1-(4-bromo-3-methoxyphenyl)cyclobutan-1-ol
CID 159434084
3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol
CID 90287744
1-(3,4-dimethoxyphenyl)-3-methoxycyclobutan-1-ol
CID 106823852
4-iodo-2,5-dimethoxyphenol
CID 10850321
3-iodo-4-methoxy-N,N-dimethylaniline
CID 131552436

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol?
The IUPAC name of (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol (CID 134936152) is (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol.
What is the SMILES notation for (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol?
The canonical SMILES for (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol is COc1ccc(C2(O)C(Br)=C(Br)[C@H]3C=C[C@@H]2O3)cc1I.
What is the InChIKey of (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol?
The InChIKey is OCKDAQMJFQPXSL-ZAZPPBBNSA-N. The full InChI is InChI=1S/C14H11Br2IO3/c1-19-9-3-2-7(6-8(9)17)14(18)11-5-4-10(20-11)12(15)13(14)16/h2-6,10-11,18H,1H3/t10-,11+,14?/m1/s1.
What are the key properties of (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol?
(1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol has a molecular weight of 513.95 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol is sourced from PubChem (CID 134936152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).