2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate

C12H19BrO4 — CID 135037015

IUPAC2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@H]1C[C@@H](O)[C@@](C)(O)[C@H](Br)C1
InChIInChI=1S/C12H19BrO4/c1-7(6-17-8(2)14)9-4-10(13)12(3,16)11(15)5-9/h9-11,15-16H,1,4-6H2,2-3H3/t9-,10-,11-,12+/m1/s1
InChIKeyXLICARJIYFFLDX-KKOKHZNYSA-N
MW307.18 g/mol
LogP1.39
Rot. Bonds3

About 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate

2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate (PubChem CID 135037015) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate
PubChem CID135037015
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@H]1C[C@@H](O)[C@@](C)(O)[C@H](Br)C1
InChIInChI=1S/C12H19BrO4/c1-7(6-17-8(2)14)9-4-10(13)12(3,16)11(15)5-9/h9-11,15-16H,1,4-6H2,2-3H3/t9-,10-,11-,12+/m1/s1
InChIKeyXLICARJIYFFLDX-KKOKHZNYSA-N
XLogP1.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate?
The IUPAC name of 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate (CID 135037015) is 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate?
The canonical SMILES for 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate is C=C(COC(C)=O)[C@H]1C[C@@H](O)[C@@](C)(O)[C@H](Br)C1.
What is the InChIKey of 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate?
The InChIKey is XLICARJIYFFLDX-KKOKHZNYSA-N. The full InChI is InChI=1S/C12H19BrO4/c1-7(6-17-8(2)14)9-4-10(13)12(3,16)11(15)5-9/h9-11,15-16H,1,4-6H2,2-3H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate?
2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate has a molecular weight of 307.18 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate is sourced from PubChem (CID 135037015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).