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

C15H14Br2O4 — CID 11177546

IUPAC(1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
SMILESCOc1ccc([C@@]2(O)C(Br)=C(Br)[C@H]3C=C[C@@H]2O3)cc1OC
InChIInChI=1S/C15H14Br2O4/c1-19-9-4-3-8(7-11(9)20-2)15(18)12-6-5-10(21-12)13(16)14(15)17/h3-7,10,12,18H,1-2H3/t10-,12+,15+/m1/s1
InChIKeyOCQLYRMQYQBKEG-GMXABZIVSA-N
MW418.08 g/mol
LogP3.23
Rot. Bonds3

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

(1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol (PubChem CID 11177546) has the molecular formula C15H14Br2O4 and a molecular weight of 418.08 g/mol. Its IUPAC name is (1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol.

Molecular Properties

Compound Name(1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
PubChem CID11177546
Molecular FormulaC15H14Br2O4
Molecular Weight418.08 g/mol
Exact Mass415.93
IUPAC Name(1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
SMILESCOc1ccc([C@@]2(O)C(Br)=C(Br)[C@H]3C=C[C@@H]2O3)cc1OC
InChIInChI=1S/C15H14Br2O4/c1-19-9-4-3-8(7-11(9)20-2)15(18)12-6-5-10(21-12)13(16)14(15)17/h3-7,10,12,18H,1-2H3/t10-,12+,15+/m1/s1
InChIKeyOCQLYRMQYQBKEG-GMXABZIVSA-N
XLogP3.23
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.08
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,5R)-3,4-dibromo-2-(3-iodo-4-methoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
CID 134936152
1-(3,4-dimethoxyphenyl)-3-methoxycyclobutan-1-ol
CID 106823852
4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione
CID 10522053
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 86045599
methyl 3-(3,4-dimethoxyphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66438930
4-(1-tert-butylcyclopropyl)-1,2-dimethoxybenzene
CID 58988277
7-(3,4-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171955199
[5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine
CID 133180338
[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-trimethylsilane
CID 10711399
(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one
CID 7333291
2-(3,4-dimethoxyphenyl)-2-methylcyclopropan-1-amine
CID 62387494
1-(3,4-dimethoxyphenyl)-2,4-dimethylcyclohexan-1-ol
CID 64756637

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol?
The IUPAC name of (1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol (CID 11177546) is (1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol.
What is the SMILES notation for (1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol?
The canonical SMILES for (1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol is COc1ccc([C@@]2(O)C(Br)=C(Br)[C@H]3C=C[C@@H]2O3)cc1OC.
What is the InChIKey of (1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol?
The InChIKey is OCQLYRMQYQBKEG-GMXABZIVSA-N. The full InChI is InChI=1S/C15H14Br2O4/c1-19-9-4-3-8(7-11(9)20-2)15(18)12-6-5-10(21-12)13(16)14(15)17/h3-7,10,12,18H,1-2H3/t10-,12+,15+/m1/s1.
What are the key properties of (1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol?
(1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol has a molecular weight of 418.08 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol is sourced from PubChem (CID 11177546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).