3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate

C16H19BrO3 — CID 101134590

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate
SMILESO=C(OC1CCOC2CCCCC21)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrO3/c17-12-7-5-11(6-8-12)16(18)20-15-9-10-19-14-4-2-1-3-13(14)15/h5-8,13-15H,1-4,9-10H2
InChIKeyPPBCJSIPWGBMTQ-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.95
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate

3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate (PubChem CID 101134590) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate
PubChem CID101134590
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate
SMILESO=C(OC1CCOC2CCCCC21)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrO3/c17-12-7-5-11(6-8-12)16(18)20-15-9-10-19-14-4-2-1-3-13(14)15/h5-8,13-15H,1-4,9-10H2
InChIKeyPPBCJSIPWGBMTQ-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 4-bromobenzoate
CID 603177
p-Bromophenacyl benzoate
CID 345792
3-Bromobenzyl benzoate
CID 44587012
Ethyl 4-bromobenzoate
CID 22043
Benzoic acid, 4-bromo-, anhydride with 4-bromobenzoic acid
CID 603204
3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 4-bromobenzoate
CID 2905458
2-(1-Oxoisochromen-3-yl)ethyl 3-bromobenzoate
CID 44142503
2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2894448
4-Bromobenzyl benzoate
CID 44587066
Tert-butyl 4-bromobenzoate
CID 11334366
7-bromo-3,4-dihydro-1H-2-benzopyran-1-one
CID 66554385
2-Oxo-2-phenylethyl 4-bromobenzoate
CID 569774

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate (CID 101134590) is 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate is O=C(OC1CCOC2CCCCC21)c1ccc(Br)cc1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate?
The InChIKey is PPBCJSIPWGBMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c17-12-7-5-11(6-8-12)16(18)20-15-9-10-19-14-4-2-1-3-13(14)15/h5-8,13-15H,1-4,9-10H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate?
3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate has a molecular weight of 339.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate is sourced from PubChem (CID 101134590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).