[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate

C15H19BrO9 — CID 101202873

IUPAC[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O/C(=C\Br)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H19BrO9/c1-7(17)21-6-12(22-8(2)18)14-15(24-10(4)20)13(23-9(3)19)11(5-16)25-14/h5,12-15H,6H2,1-4H3/b11-5-/t12-,13+,14-,15-/m1/s1
InChIKeyBSGUBEDCMTVSFH-YVEPKNASSA-N
MW423.21 g/mol
LogP0.98
Rot. Bonds6

About [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate (PubChem CID 101202873) has the molecular formula C15H19BrO9 and a molecular weight of 423.21 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate
PubChem CID101202873
Molecular FormulaC15H19BrO9
Molecular Weight423.21 g/mol
Exact Mass422.02
IUPAC Name[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O/C(=C\Br)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H19BrO9/c1-7(17)21-6-12(22-8(2)18)14-15(24-10(4)20)13(23-9(3)19)11(5-16)25-14/h5,12-15H,6H2,1-4H3/b11-5-/t12-,13+,14-,15-/m1/s1
InChIKeyBSGUBEDCMTVSFH-YVEPKNASSA-N
XLogP0.98
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate
CID 101202874
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(2R)-2-acetyloxy-2-[(2S,3R,4S)-4-acetyloxy-3-methoxyoxolan-2-yl]ethyl] acetate
CID 170851439
[(2R)-2-acetyloxy-2-[(2S,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 101177501
[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 102012703
[(2R)-2-[(2S,3R,3aR,4R,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 11245335
[2-acetyloxy-2-(3,4-diacetyloxy-5-propoxyoxolan-2-yl)ethyl] acetate
CID 538653
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5R)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]ethyl] acetate
CID 10741767

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate (CID 101202873) is [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O/C(=C\Br)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate?
The InChIKey is BSGUBEDCMTVSFH-YVEPKNASSA-N. The full InChI is InChI=1S/C15H19BrO9/c1-7(17)21-6-12(22-8(2)18)14-15(24-10(4)20)13(23-9(3)19)11(5-16)25-14/h5,12-15H,6H2,1-4H3/b11-5-/t12-,13+,14-,15-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate has a molecular weight of 423.21 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 101202873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).