dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C16H22Br2O7 — CID 100995508

IUPACdimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(Br)=C(Br)[C@@](CCCO)([C@H]1C(=O)OC)C2(OC)OC
InChIInChI=1S/C16H22Br2O7/c1-22-13(20)8-9-11(17)12(18)15(6-5-7-19,10(8)14(21)23-2)16(9,24-3)25-4/h8-10,19H,5-7H2,1-4H3/t8-,9-,10+,15+/m0/s1
InChIKeyPJYIXUHXEHRQIC-SPTRTOBYSA-N
MW486.15 g/mol
LogP1.96
Rot. Bonds7

About dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 100995508) has the molecular formula C16H22Br2O7 and a molecular weight of 486.15 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID100995508
Molecular FormulaC16H22Br2O7
Molecular Weight486.15 g/mol
Exact Mass483.97
IUPAC Namedimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(Br)=C(Br)[C@@](CCCO)([C@H]1C(=O)OC)C2(OC)OC
InChIInChI=1S/C16H22Br2O7/c1-22-13(20)8-9-11(17)12(18)15(6-5-7-19,10(8)14(21)23-2)16(9,24-3)25-4/h8-10,19H,5-7H2,1-4H3/t8-,9-,10+,15+/m0/s1
InChIKeyPJYIXUHXEHRQIC-SPTRTOBYSA-N
XLogP1.96
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 100995508) is dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@H]1[C@H]2C(Br)=C(Br)[C@@](CCCO)([C@H]1C(=O)OC)C2(OC)OC.
What is the InChIKey of dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is PJYIXUHXEHRQIC-SPTRTOBYSA-N. The full InChI is InChI=1S/C16H22Br2O7/c1-22-13(20)8-9-11(17)12(18)15(6-5-7-19,10(8)14(21)23-2)16(9,24-3)25-4/h8-10,19H,5-7H2,1-4H3/t8-,9-,10+,15+/m0/s1.
What are the key properties of dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 486.15 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 100995508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).