methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate

C14H17IO6 — CID 101445210

IUPACmethyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate
SMILESCOC(=O)[C@H](C)c1ccccc1I(OC(C)=O)OC(C)=O
InChIInChI=1S/C14H17IO6/c1-9(14(18)19-4)12-7-5-6-8-13(12)15(20-10(2)16)21-11(3)17/h5-9H,1-4H3/t9-/m1/s1
InChIKeyVERCEWDOZKPAFW-SECBINFHSA-N
MW408.19 g/mol
LogP2.60
Rot. Bonds5

About methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate

methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate (PubChem CID 101445210) has the molecular formula C14H17IO6 and a molecular weight of 408.19 g/mol. Its IUPAC name is methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate
PubChem CID101445210
Molecular FormulaC14H17IO6
Molecular Weight408.19 g/mol
Exact Mass408.01
IUPAC Namemethyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate
SMILESCOC(=O)[C@H](C)c1ccccc1I(OC(C)=O)OC(C)=O
InChIInChI=1S/C14H17IO6/c1-9(14(18)19-4)12-7-5-6-8-13(12)15(20-10(2)16)21-11(3)17/h5-9H,1-4H3/t9-/m1/s1
InChIKeyVERCEWDOZKPAFW-SECBINFHSA-N
XLogP2.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
methyl 2-(2-acetamidophenyl)propanoate
CID 15064955
[acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate
CID 177460813
methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
CID 125477072
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
methyl 2-(2-hydroxy-3-propan-2-ylphenyl)propanoate
CID 163214418
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2R)-2-(4-methylnaphthalen-1-yl)propanoate
CID 102595202
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568
3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid
CID 76664813
methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate
CID 67479231

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate?
The IUPAC name of methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate (CID 101445210) is methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate is COC(=O)[C@H](C)c1ccccc1I(OC(C)=O)OC(C)=O.
What is the InChIKey of methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate?
The InChIKey is VERCEWDOZKPAFW-SECBINFHSA-N. The full InChI is InChI=1S/C14H17IO6/c1-9(14(18)19-4)12-7-5-6-8-13(12)15(20-10(2)16)21-11(3)17/h5-9H,1-4H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate?
methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate has a molecular weight of 408.19 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate is sourced from PubChem (CID 101445210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).