4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid

C24H24O11 — CID 54685993

IUPAC4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid
SMILESCOc1ccc(C(C(C(=O)O)=C(O)COC(C)=O)c2cc3c(cc2OC(C)=O)OCO3)c(OC)c1
InChIInChI=1S/C24H24O11/c1-12(25)32-10-17(27)23(24(28)29)22(15-6-5-14(30-3)7-18(15)31-4)16-8-20-21(34-11-33-20)9-19(16)35-13(2)26/h5-9,22,27H,10-11H2,1-4H3,(H,28,29)
InChIKeySIJOWAKPASHFKR-UHFFFAOYSA-N
MW488.45 g/mol
LogP2.95
Rot. Bonds9

About 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid

4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid (PubChem CID 54685993) has the molecular formula C24H24O11 and a molecular weight of 488.45 g/mol. Its IUPAC name is 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid
PubChem CID54685993
Molecular FormulaC24H24O11
Molecular Weight488.45 g/mol
Exact Mass488.13
IUPAC Name4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid
SMILESCOc1ccc(C(C(C(=O)O)=C(O)COC(C)=O)c2cc3c(cc2OC(C)=O)OCO3)c(OC)c1
InChIInChI=1S/C24H24O11/c1-12(25)32-10-17(27)23(24(28)29)22(15-6-5-14(30-3)7-18(15)31-4)16-8-20-21(34-11-33-20)9-19(16)35-13(2)26/h5-9,22,27H,10-11H2,1-4H3,(H,28,29)
InChIKeySIJOWAKPASHFKR-UHFFFAOYSA-N
XLogP2.95
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
CID 82140683
[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate
CID 7569479
[(2R)-2-(2,4-dimethoxyphenyl)-3-hydroxypropyl] acetate
CID 54545892
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(3-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate
CID 7569486
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
3-(2,4-diacetyloxyphenyl)butyl acetate
CID 129263113
[2-(hydrazinylmethyl)-5-methoxyphenyl] acetate
CID 67761426
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid?
The IUPAC name of 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid (CID 54685993) is 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid.
What is the SMILES notation for 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid?
The canonical SMILES for 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid is COc1ccc(C(C(C(=O)O)=C(O)COC(C)=O)c2cc3c(cc2OC(C)=O)OCO3)c(OC)c1.
What is the InChIKey of 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid?
The InChIKey is SIJOWAKPASHFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O11/c1-12(25)32-10-17(27)23(24(28)29)22(15-6-5-14(30-3)7-18(15)31-4)16-8-20-21(34-11-33-20)9-19(16)35-13(2)26/h5-9,22,27H,10-11H2,1-4H3,(H,28,29).
What are the key properties of 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid?
4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid has a molecular weight of 488.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2-[(6-acetyloxy-1,3-benzodioxol-5-yl)-(2,4-dimethoxyphenyl)methyl]-3-hydroxybut-2-enoic acid is sourced from PubChem (CID 54685993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).