[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate

C10H11Br3O4 — CID 15529460

IUPAC[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(Br)=C[C@@H](OC(C)=O)[C@H](Br)[C@H]1Br
InChIInChI=1S/C10H11Br3O4/c1-4(14)16-7-3-6(11)10(17-5(2)15)9(13)8(7)12/h3,7-10H,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyNFWICOOEAUHNEH-UTINFBMNSA-N
MW434.91 g/mol
LogP2.67
Rot. Bonds2

About [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate

[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate (PubChem CID 15529460) has the molecular formula C10H11Br3O4 and a molecular weight of 434.91 g/mol. Its IUPAC name is [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate
PubChem CID15529460
Molecular FormulaC10H11Br3O4
Molecular Weight434.91 g/mol
Exact Mass431.82
IUPAC Name[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(Br)=C[C@@H](OC(C)=O)[C@H](Br)[C@H]1Br
InChIInChI=1S/C10H11Br3O4/c1-4(14)16-7-3-6(11)10(17-5(2)15)9(13)8(7)12/h3,7-10H,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyNFWICOOEAUHNEH-UTINFBMNSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 52.67
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

[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] acetate
CID 11138068
2-Cyclohexene-1,4-diyl Diacetate
CID 12696435
[(1S,2R)-2,3-dibromocyclohex-3-en-1-yl] acetate
CID 10881047
[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] acetate
CID 12696436
[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate
CID 15529461
Cyclohex-2-en-1-yl 2-bromopropanoate
CID 316907
1,9-Dioxa-cyclohexadeca-3,11-diene-2,10-dione, 8beta,16beta-dimethyl-, (E,E)-
CID 5372500
(4-Acetyloxy-5,6-dibromocyclohex-2-en-1-yl) acetate
CID 13788230
3-bromo-2-butyl-2H-furan-5-one
CID 15864905
Cyclohex-2-en-1-yl 2-bromoacetate
CID 19369036
(4-Bromo-2-methoxycyclohex-3-en-1-yl) acetate
CID 69275270
[(4R)-4-acetyloxycyclohex-2-en-1-yl] acetate
CID 142254218

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate (CID 15529460) is [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C(Br)=C[C@@H](OC(C)=O)[C@H](Br)[C@H]1Br.
What is the InChIKey of [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate?
The InChIKey is NFWICOOEAUHNEH-UTINFBMNSA-N. The full InChI is InChI=1S/C10H11Br3O4/c1-4(14)16-7-3-6(11)10(17-5(2)15)9(13)8(7)12/h3,7-10H,1-2H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate?
[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate has a molecular weight of 434.91 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 15529460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).