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

C22H24O10 — CID 101202874

IUPAC[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O/C(=C\c2ccc(C=O)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H24O10/c1-12(24)28-11-19(29-13(2)25)21-22(31-15(4)27)20(30-14(3)26)18(32-21)9-16-5-7-17(10-23)8-6-16/h5-10,19-22H,11H2,1-4H3/b18-9-/t19-,20+,21-,22-/m1/s1
InChIKeyMABCZBNHUDBGLU-ZLQHYCCLSA-N
MW448.42 g/mol
LogP1.60
Rot. Bonds8

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

[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate (PubChem CID 101202874) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate
PubChem CID101202874
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O/C(=C\c2ccc(C=O)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H24O10/c1-12(24)28-11-19(29-13(2)25)21-22(31-15(4)27)20(30-14(3)26)18(32-21)9-16-5-7-17(10-23)8-6-16/h5-10,19-22H,11H2,1-4H3/b18-9-/t19-,20+,21-,22-/m1/s1
InChIKeyMABCZBNHUDBGLU-ZLQHYCCLSA-N
XLogP1.60
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate
CID 101202873
[(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate
CID 11258205
[(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
[(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-[(2R,3S,4S,5R)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]ethyl] acetate
CID 10741767
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2R)-2-acetyloxy-2-[(2S,3R,4S)-4-acetyloxy-3-methoxyoxolan-2-yl]ethyl] acetate
CID 170851439
[2-acetyloxy-2-(3,4-diacetyloxy-5-propoxyoxolan-2-yl)ethyl] acetate
CID 538653
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate (CID 101202874) is [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O/C(=C\c2ccc(C=O)cc2)[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-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate?
The InChIKey is MABCZBNHUDBGLU-ZLQHYCCLSA-N. The full InChI is InChI=1S/C22H24O10/c1-12(24)28-11-19(29-13(2)25)21-22(31-15(4)27)20(30-14(3)26)18(32-21)9-16-5-7-17(10-23)8-6-16/h5-10,19-22H,11H2,1-4H3/b18-9-/t19-,20+,21-,22-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate has a molecular weight of 448.42 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-[(4-formylphenyl)methylidene]oxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 101202874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).