[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate

C9H13ClO4 — CID 13472877

IUPAC[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate
SMILESO=C(Cl)OCC1C2CCC(O2)C1CO
InChIInChI=1S/C9H13ClO4/c10-9(12)13-4-6-5(3-11)7-1-2-8(6)14-7/h5-8,11H,1-4H2
InChIKeyLSUMVLSIRWWHNF-UHFFFAOYSA-N
MW220.65 g/mol
LogP1.15
Rot. Bonds3

About [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate

[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate (PubChem CID 13472877) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate
PubChem CID13472877
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate
SMILESO=C(Cl)OCC1C2CCC(O2)C1CO
InChIInChI=1S/C9H13ClO4/c10-9(12)13-4-6-5(3-11)7-1-2-8(6)14-7/h5-8,11H,1-4H2
InChIKeyLSUMVLSIRWWHNF-UHFFFAOYSA-N
XLogP1.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate?
The IUPAC name of [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate (CID 13472877) is [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate.
What is the SMILES notation for [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate?
The canonical SMILES for [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate is O=C(Cl)OCC1C2CCC(O2)C1CO.
What is the InChIKey of [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate?
The InChIKey is LSUMVLSIRWWHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4/c10-9(12)13-4-6-5(3-11)7-1-2-8(6)14-7/h5-8,11H,1-4H2.
What are the key properties of [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate?
[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate has a molecular weight of 220.65 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate is sourced from PubChem (CID 13472877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).