ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate

C14H23BrO3 — CID 102110964

IUPACethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate
SMILESCCOC(=O)[C@](C)(Br)[C@H]1CC[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C14H23BrO3/c1-3-17-13(16)14(2,15)12-9-8-10-6-4-5-7-11(10)18-12/h10-12H,3-9H2,1-2H3/t10-,11+,12+,14+/m0/s1
InChIKeyGMAAPICVKBZMHK-FMCLSXCISA-N
MW319.24 g/mol
LogP3.44
Rot. Bonds3

About ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate

ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate (PubChem CID 102110964) has the molecular formula C14H23BrO3 and a molecular weight of 319.24 g/mol. Its IUPAC name is ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate
PubChem CID102110964
Molecular FormulaC14H23BrO3
Molecular Weight319.24 g/mol
Exact Mass318.08
IUPAC Nameethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate
SMILESCCOC(=O)[C@](C)(Br)[C@H]1CC[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C14H23BrO3/c1-3-17-13(16)14(2,15)12-9-8-10-6-4-5-7-11(10)18-12/h10-12H,3-9H2,1-2H3/t10-,11+,12+,14+/m0/s1
InChIKeyGMAAPICVKBZMHK-FMCLSXCISA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate?
The IUPAC name of ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate (CID 102110964) is ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate.
What is the SMILES notation for ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate?
The canonical SMILES for ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate is CCOC(=O)[C@](C)(Br)[C@H]1CC[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate?
The InChIKey is GMAAPICVKBZMHK-FMCLSXCISA-N. The full InChI is InChI=1S/C14H23BrO3/c1-3-17-13(16)14(2,15)12-9-8-10-6-4-5-7-11(10)18-12/h10-12H,3-9H2,1-2H3/t10-,11+,12+,14+/m0/s1.
What are the key properties of ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate?
ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate has a molecular weight of 319.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-bromopropanoate is sourced from PubChem (CID 102110964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).