(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate

C22H50N2O18 — CID 161388859

IUPAC(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate
SMILESC.C.C.C.C.COCOC(=O)NCNC(=O)OCC(=O)OCOC(=O)COC.O=C(CO)OCOC(=O)CO.OCO
InChIInChI=1S/C11H18N2O10.C5H8O6.CH4O2.5CH4/c1-18-3-8(14)21-7-22-9(15)4-20-10(16)12-5-13-11(17)23-6-19-2;6-1-4(8)10-3-11-5(9)2-7;2-1-3;;;;;/h3-7H2,1-2H3,(H,12,16)(H,13,17);6-7H,1-3H2;2-3H,1H2;5*1H4
InChIKeyVSSCBFUDJNQSCA-UHFFFAOYSA-N
MW630.64 g/mol
LogP-1.19
Rot. Bonds14

About (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate

(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate (PubChem CID 161388859) has the molecular formula C22H50N2O18 and a molecular weight of 630.64 g/mol. Its IUPAC name is (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate.

Molecular Properties

Compound Name(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate
PubChem CID161388859
Molecular FormulaC22H50N2O18
Molecular Weight630.64 g/mol
Exact Mass630.31
IUPAC Name(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate
SMILESC.C.C.C.C.COCOC(=O)NCNC(=O)OCC(=O)OCOC(=O)COC.O=C(CO)OCOC(=O)CO.OCO
InChIInChI=1S/C11H18N2O10.C5H8O6.CH4O2.5CH4/c1-18-3-8(14)21-7-22-9(15)4-20-10(16)12-5-13-11(17)23-6-19-2;6-1-4(8)10-3-11-5(9)2-7;2-1-3;;;;;/h3-7H2,1-2H3,(H,12,16)(H,13,17);6-7H,1-3H2;2-3H,1H2;5*1H4
InChIKeyVSSCBFUDJNQSCA-UHFFFAOYSA-N
XLogP-1.19
TPSA281.24 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate?
The IUPAC name of (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate (CID 161388859) is (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate.
What is the SMILES notation for (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate?
The canonical SMILES for (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate is C.C.C.C.C.COCOC(=O)NCNC(=O)OCC(=O)OCOC(=O)COC.O=C(CO)OCOC(=O)CO.OCO.
What is the InChIKey of (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate?
The InChIKey is VSSCBFUDJNQSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O10.C5H8O6.CH4O2.5CH4/c1-18-3-8(14)21-7-22-9(15)4-20-10(16)12-5-13-11(17)23-6-19-2;6-1-4(8)10-3-11-5(9)2-7;2-1-3;;;;;/h3-7H2,1-2H3,(H,12,16)(H,13,17);6-7H,1-3H2;2-3H,1H2;5*1H4.
What are the key properties of (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate?
(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate has a molecular weight of 630.64 g/mol, XLogP of -1.19, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate is sourced from PubChem (CID 161388859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).