(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate

C11H11IO6 — CID 163968494

IUPAC(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
SMILESCOc1cc(OC(C)=O)c(I)c(OC(C)=O)c1O
InChIInChI=1S/C11H11IO6/c1-5(13)17-7-4-8(16-3)10(15)11(9(7)12)18-6(2)14/h4,15H,1-3H3
InChIKeyRHAHZCZCQPCPBL-UHFFFAOYSA-N
MW366.11 g/mol
LogP1.86
Rot. Bonds3

About (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate

(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate (PubChem CID 163968494) has the molecular formula C11H11IO6 and a molecular weight of 366.11 g/mol. Its IUPAC name is (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
PubChem CID163968494
Molecular FormulaC11H11IO6
Molecular Weight366.11 g/mol
Exact Mass365.96
IUPAC Name(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
SMILESCOc1cc(OC(C)=O)c(I)c(OC(C)=O)c1O
InChIInChI=1S/C11H11IO6/c1-5(13)17-7-4-8(16-3)10(15)11(9(7)12)18-6(2)14/h4,15H,1-3H3
InChIKeyRHAHZCZCQPCPBL-UHFFFAOYSA-N
XLogP1.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.11
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872773
(2-iodo-4,5-dimethoxyphenyl) acetate
CID 171366364
(4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968493
(2,4-dihydroxy-3-iodo-5-methoxyphenyl) 2-methylprop-2-enoate
CID 163887964
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
2,6-diiodo-3,5-dimethoxyphenol
CID 10501483
(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872975
(3-acetyloxy-2,4-dihydroxyphenyl) acetate
CID 23045362
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate?
The IUPAC name of (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate (CID 163968494) is (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate.
What is the SMILES notation for (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate?
The canonical SMILES for (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate is COc1cc(OC(C)=O)c(I)c(OC(C)=O)c1O.
What is the InChIKey of (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate?
The InChIKey is RHAHZCZCQPCPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO6/c1-5(13)17-7-4-8(16-3)10(15)11(9(7)12)18-6(2)14/h4,15H,1-3H3.
What are the key properties of (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate?
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate has a molecular weight of 366.11 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate is sourced from PubChem (CID 163968494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).