(1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C14H22ClNO6 — CID 15462216

IUPAC(1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOCO[C@H]1CCN2C(=O)O[C@H]([C@@H]3OC(C)(C)O[C@H]3CCl)[C@@H]12
InChIInChI=1S/C14H22ClNO6/c1-14(2)21-9(6-15)11(22-14)12-10-8(19-7-18-3)4-5-16(10)13(17)20-12/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyWGBDGUMODWODHL-HGCLJGPKSA-N
MW335.78 g/mol
LogP1.33
Rot. Bonds5

About (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 15462216) has the molecular formula C14H22ClNO6 and a molecular weight of 335.78 g/mol. Its IUPAC name is (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID15462216
Molecular FormulaC14H22ClNO6
Molecular Weight335.78 g/mol
Exact Mass335.11
IUPAC Name(1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOCO[C@H]1CCN2C(=O)O[C@H]([C@@H]3OC(C)(C)O[C@H]3CCl)[C@@H]12
InChIInChI=1S/C14H22ClNO6/c1-14(2)21-9(6-15)11(22-14)12-10-8(19-7-18-3)4-5-16(10)13(17)20-12/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyWGBDGUMODWODHL-HGCLJGPKSA-N
XLogP1.33
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 15462216) is (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is COCO[C@H]1CCN2C(=O)O[C@H]([C@@H]3OC(C)(C)O[C@H]3CCl)[C@@H]12.
What is the InChIKey of (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is WGBDGUMODWODHL-HGCLJGPKSA-N. The full InChI is InChI=1S/C14H22ClNO6/c1-14(2)21-9(6-15)11(22-14)12-10-8(19-7-18-3)4-5-16(10)13(17)20-12/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-/m0/s1.
What are the key properties of (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 335.78 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,7aR)-1-[(4S,5R)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 15462216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).