[(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate

C14H23BrO6 — CID 10948566

IUPAC[(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate
SMILESCOCO[C@@H]([C@@H](/C=C\CBr)OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H23BrO6/c1-10(16)20-11(6-5-7-15)13(18-9-17-4)12-8-19-14(2,3)21-12/h5-6,11-13H,7-9H2,1-4H3/b6-5-/t11-,12-,13+/m1/s1
InChIKeyUQVAJJQMICSWEA-RCAPSXEPSA-N
MW367.24 g/mol
LogP2.01
Rot. Bonds8

About [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate

[(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate (PubChem CID 10948566) has the molecular formula C14H23BrO6 and a molecular weight of 367.24 g/mol. Its IUPAC name is [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate
PubChem CID10948566
Molecular FormulaC14H23BrO6
Molecular Weight367.24 g/mol
Exact Mass366.07
IUPAC Name[(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate
SMILESCOCO[C@@H]([C@@H](/C=C\CBr)OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H23BrO6/c1-10(16)20-11(6-5-7-15)13(18-9-17-4)12-8-19-14(2,3)21-12/h5-6,11-13H,7-9H2,1-4H3/b6-5-/t11-,12-,13+/m1/s1
InChIKeyUQVAJJQMICSWEA-RCAPSXEPSA-N
XLogP2.01
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one
CID 86240069
[(2R,3S,6S)-3-acetyloxy-6-cyclopentyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101151595
[(2R,3S,6S)-3-acetyloxy-6-cyclopentyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134843380
[(2R,3S,6R)-3-acetyloxy-6-cyclopentyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134843381
[(2R,3S)-3-acetyloxy-6-cyclopentyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134843416
[(Z)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 134983145
[(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate
CID 134986149
(3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135015556
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-ethenyloxolan-3-yl] acetate
CID 145945210

Frequently Asked Questions

What is the IUPAC name of [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate?
The IUPAC name of [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate (CID 10948566) is [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate is COCO[C@@H]([C@@H](/C=C\CBr)OC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate?
The InChIKey is UQVAJJQMICSWEA-RCAPSXEPSA-N. The full InChI is InChI=1S/C14H23BrO6/c1-10(16)20-11(6-5-7-15)13(18-9-17-4)12-8-19-14(2,3)21-12/h5-6,11-13H,7-9H2,1-4H3/b6-5-/t11-,12-,13+/m1/s1.
What are the key properties of [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate?
[(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate has a molecular weight of 367.24 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate is sourced from PubChem (CID 10948566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).