[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate

C18H25IO4 — CID 158379095

IUPAC[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate
SMILESCOCO[C@@H](c1ccccc1I)[C@@H](OC(=O)CC1CC1)C(C)C
InChIInChI=1S/C18H25IO4/c1-12(2)17(23-16(20)10-13-8-9-13)18(22-11-21-3)14-6-4-5-7-15(14)19/h4-7,12-13,17-18H,8-11H2,1-3H3/t17-,18-/m0/s1
InChIKeyGVOJOLLLZAGIEZ-ROUUACIJSA-N
MW432.30 g/mol
LogP4.32
Rot. Bonds9

About [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate

[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate (PubChem CID 158379095) has the molecular formula C18H25IO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate.

Molecular Properties

Compound Name[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate
PubChem CID158379095
Molecular FormulaC18H25IO4
Molecular Weight432.30 g/mol
Exact Mass432.08
IUPAC Name[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate
SMILESCOCO[C@@H](c1ccccc1I)[C@@H](OC(=O)CC1CC1)C(C)C
InChIInChI=1S/C18H25IO4/c1-12(2)17(23-16(20)10-13-8-9-13)18(22-11-21-3)14-6-4-5-7-15(14)19/h4-7,12-13,17-18H,8-11H2,1-3H3/t17-,18-/m0/s1
InChIKeyGVOJOLLLZAGIEZ-ROUUACIJSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 161260081
[(1R,2R)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-yl] 2-cyclopropylacetate
CID 149458940
[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate
CID 148885650
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate
CID 159564747
[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate
CID 175407160
[(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate
CID 159923582
N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine
CID 163439900
[(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 148534603
[1-(methoxymethoxy)-1-(2-methylphenyl)propan-2-yl] N-cyclohexylcarbamate
CID 123225281
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
2-cyclopropyl-1-(2-iodophenyl)ethanone
CID 114974685
[1-(methoxymethoxy)-1-(2-methylphenyl)propan-2-yl] N-(2-bicyclo[2.2.1]heptanyl)carbamate
CID 123827568

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate?
The IUPAC name of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate (CID 158379095) is [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate.
What is the SMILES notation for [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate?
The canonical SMILES for [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate is COCO[C@@H](c1ccccc1I)[C@@H](OC(=O)CC1CC1)C(C)C.
What is the InChIKey of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate?
The InChIKey is GVOJOLLLZAGIEZ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H25IO4/c1-12(2)17(23-16(20)10-13-8-9-13)18(22-11-21-3)14-6-4-5-7-15(14)19/h4-7,12-13,17-18H,8-11H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate?
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate has a molecular weight of 432.30 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate is sourced from PubChem (CID 158379095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).