[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate

C15H19BrO8 — CID 46915875

IUPAC[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Br)[C@H]1OC(C)=O
InChIInChI=1S/C15H19BrO8/c1-7(17)21-6-11-5-12(22-8(2)18)15(24-10(4)20)13(16)14(11)23-9(3)19/h5,12-15H,6H2,1-4H3/t12-,13-,14+,15+/m1/s1
InChIKeyYZKBSQFAMUEBBN-KBXIAJHMSA-N
MW407.21 g/mol
LogP1.05
Rot. Bonds5

About [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate

[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate (PubChem CID 46915875) has the molecular formula C15H19BrO8 and a molecular weight of 407.21 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate
PubChem CID46915875
Molecular FormulaC15H19BrO8
Molecular Weight407.21 g/mol
Exact Mass406.03
IUPAC Name[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Br)[C@H]1OC(C)=O
InChIInChI=1S/C15H19BrO8/c1-7(17)21-6-11-5-12(22-8(2)18)15(24-10(4)20)13(16)14(11)23-9(3)19/h5,12-15H,6H2,1-4H3/t12-,13-,14+,15+/m1/s1
InChIKeyYZKBSQFAMUEBBN-KBXIAJHMSA-N
XLogP1.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
CID 46915876
(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
CID 14890279
[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787
ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 56652453
[3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate
CID 3699157
[(1S,5R,6R)-6-acetyloxy-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 10680831
(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
CID 72666659
[(1R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-yl] acetate
CID 10318253
(5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate
CID 121223272
[(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
CID 67722177
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
[(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate
CID 98554858

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate (CID 46915875) is [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Br)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate?
The InChIKey is YZKBSQFAMUEBBN-KBXIAJHMSA-N. The full InChI is InChI=1S/C15H19BrO8/c1-7(17)21-6-11-5-12(22-8(2)18)15(24-10(4)20)13(16)14(11)23-9(3)19/h5,12-15H,6H2,1-4H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate?
[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate has a molecular weight of 407.21 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 46915875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).