[acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate

C34H49IO9 — CID 161054330

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate
SMILESC.CC(=O)OI(OC(C)=O)c1ccccc1.CC(C)c1cc(C=O)oc1C(C)C.COC(=O)c1cc(C(C)C)c(C(C)C)o1
InChIInChI=1S/C12H18O3.C11H16O2.C10H11IO4.CH4/c1-7(2)9-6-10(12(13)14-5)15-11(9)8(3)4;1-7(2)10-5-9(6-12)13-11(10)8(3)4;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;/h6-8H,1-5H3;5-8H,1-4H3;3-7H,1-2H3;1H4
InChIKeyUCNVAMVOAYVDBE-UHFFFAOYSA-N
MW728.66 g/mol
LogP9.61
Rot. Bonds9

About [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate

[acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate (PubChem CID 161054330) has the molecular formula C34H49IO9 and a molecular weight of 728.66 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate
PubChem CID161054330
Molecular FormulaC34H49IO9
Molecular Weight728.66 g/mol
Exact Mass728.24
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate
SMILESC.CC(=O)OI(OC(C)=O)c1ccccc1.CC(C)c1cc(C=O)oc1C(C)C.COC(=O)c1cc(C(C)C)c(C(C)C)o1
InChIInChI=1S/C12H18O3.C11H16O2.C10H11IO4.CH4/c1-7(2)9-6-10(12(13)14-5)15-11(9)8(3)4;1-7(2)10-5-9(6-12)13-11(10)8(3)4;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;/h6-8H,1-5H3;5-8H,1-4H3;3-7H,1-2H3;1H4
InChIKeyUCNVAMVOAYVDBE-UHFFFAOYSA-N
XLogP9.61
TPSA122.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.66
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate (CID 161054330) is [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate is C.CC(=O)OI(OC(C)=O)c1ccccc1.CC(C)c1cc(C=O)oc1C(C)C.COC(=O)c1cc(C(C)C)c(C(C)C)o1.
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate?
The InChIKey is UCNVAMVOAYVDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.C11H16O2.C10H11IO4.CH4/c1-7(2)9-6-10(12(13)14-5)15-11(9)8(3)4;1-7(2)10-5-9(6-12)13-11(10)8(3)4;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;/h6-8H,1-5H3;5-8H,1-4H3;3-7H,1-2H3;1H4.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate?
[acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate has a molecular weight of 728.66 g/mol, XLogP of 9.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] acetate;4,5-di(propan-2-yl)furan-2-carbaldehyde;methane;methyl 4,5-di(propan-2-yl)furan-2-carboxylate is sourced from PubChem (CID 161054330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).