[(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate

C16H15IO6 — CID 162778667

IUPAC[(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate
SMILESCOc1ccc(I)c2oc([C@H](C)OC(C)=O)c(C(C)=O)c(=O)c12
InChIInChI=1S/C16H15IO6/c1-7(18)12-14(20)13-11(21-4)6-5-10(17)16(13)23-15(12)8(2)22-9(3)19/h5-6,8H,1-4H3/t8-/m0/s1
InChIKeyLSDXAUDGRAKKAD-QMMMGPOBSA-N
MW430.19 g/mol
LogP3.23
Rot. Bonds4

About [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate

[(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate (PubChem CID 162778667) has the molecular formula C16H15IO6 and a molecular weight of 430.19 g/mol. Its IUPAC name is [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate
PubChem CID162778667
Molecular FormulaC16H15IO6
Molecular Weight430.19 g/mol
Exact Mass429.99
IUPAC Name[(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate
SMILESCOc1ccc(I)c2oc([C@H](C)OC(C)=O)c(C(C)=O)c(=O)c12
InChIInChI=1S/C16H15IO6/c1-7(18)12-14(20)13-11(21-4)6-5-10(17)16(13)23-15(12)8(2)22-9(3)19/h5-6,8H,1-4H3/t8-/m0/s1
InChIKeyLSDXAUDGRAKKAD-QMMMGPOBSA-N
XLogP3.23
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-(3-acetyl-5-methoxy-4-oxochromen-2-yl)ethyl] acetate
CID 162778684
2-acetyl-6-iodo-3-methoxybenzaldehyde
CID 171015394
1-[6-iodo-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131309529
1,5-diiodo-4,8-dimethoxynaphthalene
CID 11236006
3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one
CID 164884874
1-(2-iodo-6-methoxy-3-methylphenyl)ethanone
CID 171010641
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
2-fluoro-3-iodo-6-methoxy-N,N-di(propan-2-yl)benzamide
CID 146670025
1-(4,7-dimethoxy-1,2-dimethylindol-3-yl)ethanone
CID 82498460
[(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate
CID 12982472
3-iodo-2,6-dimethoxybenzoic acid
CID 13493770
1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone
CID 102327227

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate?
The IUPAC name of [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate (CID 162778667) is [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate.
What is the SMILES notation for [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate?
The canonical SMILES for [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate is COc1ccc(I)c2oc([C@H](C)OC(C)=O)c(C(C)=O)c(=O)c12.
What is the InChIKey of [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate?
The InChIKey is LSDXAUDGRAKKAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15IO6/c1-7(18)12-14(20)13-11(21-4)6-5-10(17)16(13)23-15(12)8(2)22-9(3)19/h5-6,8H,1-4H3/t8-/m0/s1.
What are the key properties of [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate?
[(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate has a molecular weight of 430.19 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-acetyl-8-iodo-5-methoxy-4-oxochromen-2-yl)ethyl] acetate is sourced from PubChem (CID 162778667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).