dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

C14H18O6 — CID 71730011

IUPACdimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC/C=C/[C@H]1[C@@H]2C(=O)O[C@]2(C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O6/c1-5-6-8-9-10(15)20-13(9,2)7-14(8,11(16)18-3)12(17)19-4/h5-6,8-9H,7H2,1-4H3/b6-5+/t8-,9+,13+/m0/s1
InChIKeyKGDIIVWYBVIGDU-IWEILTIHSA-N
MW282.29 g/mol
LogP0.85
Rot. Bonds3

About dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730011) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730011
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC/C=C/[C@H]1[C@@H]2C(=O)O[C@]2(C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O6/c1-5-6-8-9-10(15)20-13(9,2)7-14(8,11(16)18-3)12(17)19-4/h5-6,8-9H,7H2,1-4H3/b6-5+/t8-,9+,13+/m0/s1
InChIKeyKGDIIVWYBVIGDU-IWEILTIHSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730011) is dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is C/C=C/[C@H]1[C@@H]2C(=O)O[C@]2(C)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is KGDIIVWYBVIGDU-IWEILTIHSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-6-8-9-10(15)20-13(9,2)7-14(8,11(16)18-3)12(17)19-4/h5-6,8-9H,7H2,1-4H3/b6-5+/t8-,9+,13+/m0/s1.
What are the key properties of dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).