[(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium

C11H18IO5+ — CID 142258057

IUPAC[(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium
SMILES[H]/[O+]=C1\O[C@H](CI)C[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C11H17IO5/c1-11(2,3)17-9(13)5-7-4-8(6-12)16-10(14)15-7/h7-8H,4-6H2,1-3H3/p+1/t7-,8+/m1/s1
InChIKeyLWXWWQJKHFJRAB-SFYZADRCSA-O
MW357.16 g/mol
LogP1.79
Rot. Bonds3

About [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium

[(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium (PubChem CID 142258057) has the molecular formula C11H18IO5+ and a molecular weight of 357.16 g/mol. Its IUPAC name is [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium.

Molecular Properties

Compound Name[(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium
PubChem CID142258057
Molecular FormulaC11H18IO5+
Molecular Weight357.16 g/mol
Exact Mass357.02
IUPAC Name[(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium
SMILES[H]/[O+]=C1\O[C@H](CI)C[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C11H17IO5/c1-11(2,3)17-9(13)5-7-4-8(6-12)16-10(14)15-7/h7-8H,4-6H2,1-3H3/p+1/t7-,8+/m1/s1
InChIKeyLWXWWQJKHFJRAB-SFYZADRCSA-O
XLogP1.79
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate
CID 142258058
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 18380404
tert-butyl 2-[6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 22946904
tert-butyl 2-[(4R)-6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59346953
tert-butyl 2-[(4R,6R)-6-[2-[iodo(phosphanyl)amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 143797406
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
tert-butyl 2-[(4S)-2-hydroxy-5-oxo-1,3-oxazolidin-4-yl]acetate
CID 59561906
tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate
CID 140775769
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 11186791

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium?
The IUPAC name of [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium (CID 142258057) is [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium.
What is the SMILES notation for [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium?
The canonical SMILES for [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium is [H]/[O+]=C1\O[C@H](CI)C[C@H](CC(=O)OC(C)(C)C)O1.
What is the InChIKey of [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium?
The InChIKey is LWXWWQJKHFJRAB-SFYZADRCSA-O. The full InChI is InChI=1S/C11H17IO5/c1-11(2,3)17-9(13)5-7-4-8(6-12)16-10(14)15-7/h7-8H,4-6H2,1-3H3/p+1/t7-,8+/m1/s1.
What are the key properties of [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium?
[(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium has a molecular weight of 357.16 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium is sourced from PubChem (CID 142258057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).