(3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate

C12H19IO5 — CID 135006111

IUPAC(3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate
SMILESCOC1C=C(I)C(O)C(COC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H19IO5/c1-12(2,3)11(15)17-6-8-10(14)7(13)5-9(16-4)18-8/h5,8-10,14H,6H2,1-4H3
InChIKeyXDNPKTABHSIZGQ-UHFFFAOYSA-N
MW370.18 g/mol
LogP1.63
Rot. Bonds3

About (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate

(3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate (PubChem CID 135006111) has the molecular formula C12H19IO5 and a molecular weight of 370.18 g/mol. Its IUPAC name is (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate
PubChem CID135006111
Molecular FormulaC12H19IO5
Molecular Weight370.18 g/mol
Exact Mass370.03
IUPAC Name(3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate
SMILESCOC1C=C(I)C(O)C(COC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H19IO5/c1-12(2,3)11(15)17-6-8-10(14)7(13)5-9(16-4)18-8/h5,8-10,14H,6H2,1-4H3
InChIKeyXDNPKTABHSIZGQ-UHFFFAOYSA-N
XLogP1.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 138753618
(3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135078442
(2e,5s,6r)-6,7-Dihydroxy-5-(methoxymethoxy)hept-2-en-1-yl 2,2-dimethylpropanoate
CID 139210700
(3-acetyloxy-6-ethoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 146164569
(3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 146164570
[3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164571
[3-acetyloxy-6-(hydroxymethyl)-2-methoxy-3,4-dihydro-2H-pyran-4-yl] acetate
CID 58940162
[(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 67800082
acetic acid;(6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl)methanol
CID 70572460
2-[(2R)-3,4-dihydroxy-2-propan-2-yloxy-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 149359899
acetic acid;(2R,3S)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,6-diol
CID 161167089
[(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate
CID 10106340

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate (CID 135006111) is (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate is COC1C=C(I)C(O)C(COC(=O)C(C)(C)C)O1.
What is the InChIKey of (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is XDNPKTABHSIZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO5/c1-12(2,3)11(15)17-6-8-10(14)7(13)5-9(16-4)18-8/h5,8-10,14H,6H2,1-4H3.
What are the key properties of (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate?
(3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 370.18 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135006111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).