[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate

C17H29BrO4 — CID 101189632

IUPAC[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@@H](Br)C(C)(C)O
InChIInChI=1S/C17H29BrO4/c1-12(9-11-21-13(2)19)6-7-15-17(5,22-15)10-8-14(18)16(3,4)20/h9,14-15,20H,6-8,10-11H2,1-5H3/b12-9+/t14-,15-,17-/m1/s1
InChIKeyPGQOWWMLDLDIMS-ZCWNTULYSA-N
MW377.32 g/mol
LogP3.75
Rot. Bonds9

About [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate (PubChem CID 101189632) has the molecular formula C17H29BrO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
PubChem CID101189632
Molecular FormulaC17H29BrO4
Molecular Weight377.32 g/mol
Exact Mass376.12
IUPAC Name[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@@H](Br)C(C)(C)O
InChIInChI=1S/C17H29BrO4/c1-12(9-11-21-13(2)19)6-7-15-17(5,22-15)10-8-14(18)16(3,4)20/h9,14-15,20H,6-8,10-11H2,1-5H3/b12-9+/t14-,15-,17-/m1/s1
InChIKeyPGQOWWMLDLDIMS-ZCWNTULYSA-N
XLogP3.75
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
CID 99770563
[(2E,6Z,10S)-10-hydroxy-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl] acetate
CID 101251988
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169
[(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate
CID 101130432
[(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate
CID 135006202
(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
CID 101054072
(3S)-5-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2-methylpentane-2,3-diol
CID 101054070
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid
CID 165341660

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate (CID 101189632) is [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@@H](Br)C(C)(C)O.
What is the InChIKey of [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is PGQOWWMLDLDIMS-ZCWNTULYSA-N. The full InChI is InChI=1S/C17H29BrO4/c1-12(9-11-21-13(2)19)6-7-15-17(5,22-15)10-8-14(18)16(3,4)20/h9,14-15,20H,6-8,10-11H2,1-5H3/b12-9+/t14-,15-,17-/m1/s1.
What are the key properties of [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 377.32 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 101189632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).