ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate

C14H16Br2O3 — CID 11176810

IUPACethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
SMILESCCOC(=O)C1=C([C@H](C)O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C(Br)=C1Br
InChIInChI=1S/C14H16Br2O3/c1-3-19-14(18)11-8(5(2)17)9-6-4-7(10(9)11)13(16)12(6)15/h5-7,9-10,17H,3-4H2,1-2H3/t5-,6-,7+,9-,10-/m0/s1
InChIKeyAICKRFPAWHAXGO-FTZBPAMFSA-N
MW392.09 g/mol
LogP3.12
Rot. Bonds3

About ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate

ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate (PubChem CID 11176810) has the molecular formula C14H16Br2O3 and a molecular weight of 392.09 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
PubChem CID11176810
Molecular FormulaC14H16Br2O3
Molecular Weight392.09 g/mol
Exact Mass389.95
IUPAC Nameethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
SMILESCCOC(=O)C1=C([C@H](C)O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C(Br)=C1Br
InChIInChI=1S/C14H16Br2O3/c1-3-19-14(18)11-8(5(2)17)9-6-4-7(10(9)11)13(16)12(6)15/h5-7,9-10,17H,3-4H2,1-2H3/t5-,6-,7+,9-,10-/m0/s1
InChIKeyAICKRFPAWHAXGO-FTZBPAMFSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate with MolForge

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Related Compounds

ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 122387210
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CID 101451881
diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate
CID 14200253
ethyl 2-(2-methylcyclopropyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372636
diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate
CID 139205973
1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 19812168
diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate
CID 98392308
ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 11687570
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
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CID 135044119
CID 135044119

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The IUPAC name of ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate (CID 11176810) is ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The canonical SMILES for ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate is CCOC(=O)C1=C([C@H](C)O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C(Br)=C1Br.
What is the InChIKey of ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The InChIKey is AICKRFPAWHAXGO-FTZBPAMFSA-N. The full InChI is InChI=1S/C14H16Br2O3/c1-3-19-14(18)11-8(5(2)17)9-6-4-7(10(9)11)13(16)12(6)15/h5-7,9-10,17H,3-4H2,1-2H3/t5-,6-,7+,9-,10-/m0/s1.
What are the key properties of ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate has a molecular weight of 392.09 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate is sourced from PubChem (CID 11176810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).