(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate

C7H9ClO5 — CID 58498495

IUPAC(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate
SMILESCC1(COC(=O)Cl)COC(=O)OC1
InChIInChI=1S/C7H9ClO5/c1-7(2-11-5(8)9)3-12-6(10)13-4-7/h2-4H2,1H3
InChIKeyWXPGZNHPLDTALF-UHFFFAOYSA-N
MW208.60 g/mol
LogP1.53
Rot. Bonds2

About (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate

(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate (PubChem CID 58498495) has the molecular formula C7H9ClO5 and a molecular weight of 208.60 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate
PubChem CID58498495
Molecular FormulaC7H9ClO5
Molecular Weight208.60 g/mol
Exact Mass208.01
IUPAC Name(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate
SMILESCC1(COC(=O)Cl)COC(=O)OC1
InChIInChI=1S/C7H9ClO5/c1-7(2-11-5(8)9)3-12-6(10)13-4-7/h2-4H2,1H3
InChIKeyWXPGZNHPLDTALF-UHFFFAOYSA-N
XLogP1.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate
CID 59779917
5-(ethoxymethyl)-5-methyl-1,3-dioxan-2-one
CID 14071555
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate
CID 58498505
5-(butan-2-yloxymethyl)-5-methyl-1,3-dioxan-2-one
CID 166060650
2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione
CID 122544028
(1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane
CID 159322130
2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 89434638
1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione
CID 54321585
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 88887961
bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate
CID 90456001
2-(2-methoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 59608821

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate (CID 58498495) is (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate is CC1(COC(=O)Cl)COC(=O)OC1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate?
The InChIKey is WXPGZNHPLDTALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO5/c1-7(2-11-5(8)9)3-12-6(10)13-4-7/h2-4H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate?
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate has a molecular weight of 208.60 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate is sourced from PubChem (CID 58498495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).