methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate

C19H26O4 — CID 11602160

IUPACmethyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate
SMILESCOC(=O)C[C@@]12C[C@@H](C=CC1=O)O[C@@H]2/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)10-17-19(12-18(21)22-4)11-15(23-17)8-9-16(19)20/h6,8-10,15,17H,5,7,11-12H2,1-4H3/b14-10+/t15-,17-,19+/m1/s1
InChIKeyMOGLHHCTNHEXAL-OROLVADBSA-N
MW318.41 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate

methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate (PubChem CID 11602160) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate
PubChem CID11602160
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate
SMILESCOC(=O)C[C@@]12C[C@@H](C=CC1=O)O[C@@H]2/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)10-17-19(12-18(21)22-4)11-15(23-17)8-9-16(19)20/h6,8-10,15,17H,5,7,11-12H2,1-4H3/b14-10+/t15-,17-,19+/m1/s1
InChIKeyMOGLHHCTNHEXAL-OROLVADBSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate (CID 11602160) is methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate is COC(=O)C[C@@]12C[C@@H](C=CC1=O)O[C@@H]2/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate?
The InChIKey is MOGLHHCTNHEXAL-OROLVADBSA-N. The full InChI is InChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)10-17-19(12-18(21)22-4)11-15(23-17)8-9-16(19)20/h6,8-10,15,17H,5,7,11-12H2,1-4H3/b14-10+/t15-,17-,19+/m1/s1.
What are the key properties of methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate?
methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate has a molecular weight of 318.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate is sourced from PubChem (CID 11602160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).