methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate

C10H13BrO4 — CID 134831862

IUPACmethyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC[C@H](Br)[C@H]1OC(C)=O
InChIInChI=1S/C10H13BrO4/c1-6(12)15-9-7(10(13)14-2)4-3-5-8(9)11/h4,8-9H,3,5H2,1-2H3/t8-,9-/m0/s1
InChIKeyVICDTHGKNFYNSY-IUCAKERBSA-N
MW277.11 g/mol
LogP1.57
Rot. Bonds2

About methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate

methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate (PubChem CID 134831862) has the molecular formula C10H13BrO4 and a molecular weight of 277.11 g/mol. Its IUPAC name is methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate
PubChem CID134831862
Molecular FormulaC10H13BrO4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Namemethyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC[C@H](Br)[C@H]1OC(C)=O
InChIInChI=1S/C10H13BrO4/c1-6(12)15-9-7(10(13)14-2)4-3-5-8(9)11/h4,8-9H,3,5H2,1-2H3/t8-,9-/m0/s1
InChIKeyVICDTHGKNFYNSY-IUCAKERBSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-(acetyloxy)cyclohex-1-ene-1-carboxylate
CID 13929854
Ethyl 6-bromocyclohexene-1-carboxylate
CID 11053526
Methyl 4,5-dibromocyclohex-1-ene-1-carboxylate
CID 12488856
methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate
CID 134856882
Methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate
CID 134892233
Dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 15247593
1-(5-oxo-2H-furan-4-yl)nonyl acetate
CID 9838269
Ethyl 3-acetyloxycyclohexene-1-carboxylate
CID 12567300
Methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891
Ethyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13658908
Methyl 3-bromocyclohex-1-enecarboxylate
CID 90237337
Methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 118510634

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate?
The IUPAC name of methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate (CID 134831862) is methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate?
The canonical SMILES for methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate is COC(=O)C1=CCC[C@H](Br)[C@H]1OC(C)=O.
What is the InChIKey of methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate?
The InChIKey is VICDTHGKNFYNSY-IUCAKERBSA-N. The full InChI is InChI=1S/C10H13BrO4/c1-6(12)15-9-7(10(13)14-2)4-3-5-8(9)11/h4,8-9H,3,5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate?
methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate has a molecular weight of 277.11 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate is sourced from PubChem (CID 134831862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).