[(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate

C21H24O8 — CID 11258205

IUPAC[(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O/C(=C/c2ccc(C=O)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24O8/c1-12(23)26-18-16(9-14-5-7-15(10-22)8-6-14)28-19(20(18)27-13(2)24)17-11-25-21(3,4)29-17/h5-10,17-20H,11H2,1-4H3/b16-9+/t17-,18+,19-,20-/m1/s1
InChIKeyOJWBFDUZPDZPCO-JNPZIMGWSA-N
MW404.42 g/mol
LogP2.25
Rot. Bonds5

About [(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate

[(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate (PubChem CID 11258205) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate
PubChem CID11258205
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name[(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O/C(=C/c2ccc(C=O)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24O8/c1-12(23)26-18-16(9-14-5-7-15(10-22)8-6-14)28-19(20(18)27-13(2)24)17-11-25-21(3,4)29-17/h5-10,17-20H,11H2,1-4H3/b16-9+/t17-,18+,19-,20-/m1/s1
InChIKeyOJWBFDUZPDZPCO-JNPZIMGWSA-N
XLogP2.25
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
2-[(2S,3R,4Z)-4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methylidene]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxolan-3-yl]-2-oxoacetaldehyde
CID 132600338
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
methyl (3aS,4S,6R,6aS)-4-amino-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10925164
[(4aS,7R,8S,8aR)-8-methoxy-2,2-dimethyl-6-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 87390652
methyl (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 102229442
[(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
CID 101243588
[(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate
CID 102064706
(2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol
CID 101490584
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate?
The IUPAC name of [(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) is [(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O/C(=C/c2ccc(C=O)cc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate?
The InChIKey is OJWBFDUZPDZPCO-JNPZIMGWSA-N. The full InChI is InChI=1S/C21H24O8/c1-12(23)26-18-16(9-14-5-7-15(10-22)8-6-14)28-19(20(18)27-13(2)24)17-11-25-21(3,4)29-17/h5-10,17-20H,11H2,1-4H3/b16-9+/t17-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate?
[(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate has a molecular weight of 404.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5E)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-formylphenyl)methylidene]oxolan-3-yl] acetate is sourced from PubChem (CID 11258205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).