methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate

C20H28O4 — CID 134887069

IUPACmethyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate
SMILESCOOC[C@H](CC/C=C(\C)C(=O)OC)[C@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H28O4/c1-13(20(21)22-2)5-4-6-16(12-24-23-3)18-10-9-17-14-7-8-15(11-14)19(17)18/h5,7-10,14-19H,4,6,11-12H2,1-3H3/b13-5+/t14-,15+,16+,17-,18-,19+/m1/s1
InChIKeyVXOMYZGSLJPTQK-OYSNTPPCSA-N
MW332.44 g/mol
LogP3.70
Rot. Bonds8

About methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate

methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate (PubChem CID 134887069) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate
PubChem CID134887069
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate
SMILESCOOC[C@H](CC/C=C(\C)C(=O)OC)[C@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H28O4/c1-13(20(21)22-2)5-4-6-16(12-24-23-3)18-10-9-17-14-7-8-15(11-14)19(17)18/h5,7-10,14-19H,4,6,11-12H2,1-3H3/b13-5+/t14-,15+,16+,17-,18-,19+/m1/s1
InChIKeyVXOMYZGSLJPTQK-OYSNTPPCSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate?
The IUPAC name of methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate (CID 134887069) is methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate.
What is the SMILES notation for methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate?
The canonical SMILES for methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate is COOC[C@H](CC/C=C(\C)C(=O)OC)[C@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate?
The InChIKey is VXOMYZGSLJPTQK-OYSNTPPCSA-N. The full InChI is InChI=1S/C20H28O4/c1-13(20(21)22-2)5-4-6-16(12-24-23-3)18-10-9-17-14-7-8-15(11-14)19(17)18/h5,7-10,14-19H,4,6,11-12H2,1-3H3/b13-5+/t14-,15+,16+,17-,18-,19+/m1/s1.
What are the key properties of methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate?
methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate is sourced from PubChem (CID 134887069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).