methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate

C21H32O3 — CID 155566242

About methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate

methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate (PubChem CID 155566242) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate
• PubChem CID: 155566242
• Molecular Formula: C21H32O3
• Molecular Weight: 332.48 g/mol
• Exact Mass: 332.24
• IUPAC Name: methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate
• SMILES: C=C(C(=O)OC)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
• InChI: InChI=1S/C21H32O3/c1-15-8-6-9-16(2)11-12-18(17(3)20(22)23-5)14-19-21(4,24-19)13-7-10-15/h9-10,18-19H,3,6-8,11-14H2,1-2,4-5H3/b15-10+,16-9+/t18-,19+,21+/m1/s1
• InChIKey: IMDCCJVYXFXTMV-XGHPAIIOSA-N
• XLogP: 5.13
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	332.48
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate?

The IUPAC name of methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate (CID 155566242) is methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate.

What is the SMILES notation for methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate?

The canonical SMILES for methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)O[C@H]2C1.

What is the InChIKey of methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate?

The InChIKey is IMDCCJVYXFXTMV-XGHPAIIOSA-N. The full InChI is InChI=1S/C21H32O3/c1-15-8-6-9-16(2)11-12-18(17(3)20(22)23-5)14-19-21(4,24-19)13-7-10-15/h9-10,18-19H,3,6-8,11-14H2,1-2,4-5H3/b15-10+,16-9+/t18-,19+,21+/m1/s1.

What are the key properties of methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate?

methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate is sourced from PubChem (CID 155566242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).