methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate

C13H19NO6 — CID 102324741

IUPACmethyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)CO[C@]2(C)N1C(=O)O[C@@]2(C)OC
InChIInChI=1S/C13H19NO6/c1-6-7-13(9(15)17-4)8-19-11(2)12(3,18-5)20-10(16)14(11)13/h6H,1,7-8H2,2-5H3/t11-,12+,13-/m0/s1
InChIKeyDIFZAKOYYXSXAN-XQQFMLRXSA-N
MW285.30 g/mol
LogP1.04
Rot. Bonds4

About methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate

methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate (PubChem CID 102324741) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate
PubChem CID102324741
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namemethyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)CO[C@]2(C)N1C(=O)O[C@@]2(C)OC
InChIInChI=1S/C13H19NO6/c1-6-7-13(9(15)17-4)8-19-11(2)12(3,18-5)20-10(16)14(11)13/h6H,1,7-8H2,2-5H3/t11-,12+,13-/m0/s1
InChIKeyDIFZAKOYYXSXAN-XQQFMLRXSA-N
XLogP1.04
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate?
The IUPAC name of methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate (CID 102324741) is methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate.
What is the SMILES notation for methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate?
The canonical SMILES for methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate is C=CC[C@@]1(C(=O)OC)CO[C@]2(C)N1C(=O)O[C@@]2(C)OC.
What is the InChIKey of methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate?
The InChIKey is DIFZAKOYYXSXAN-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H19NO6/c1-6-7-13(9(15)17-4)8-19-11(2)12(3,18-5)20-10(16)14(11)13/h6H,1,7-8H2,2-5H3/t11-,12+,13-/m0/s1.
What are the key properties of methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate?
methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 102324741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).