[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate

C26H32O7 — CID 155567271

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCc1c(OC)cccc1OC)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H32O7/c1-16-18-11-10-17(7-6-14-26(2)24(33-26)23(18)32-25(16)28)15-31-22(27)13-12-19-20(29-3)8-5-9-21(19)30-4/h5,7-9,18,23-24H,1,6,10-15H2,2-4H3/b17-7+/t18-,23-,24-,26+/m0/s1
InChIKeyUWMLOIVCUCYTQA-MJXAAHRASA-N
MW456.54 g/mol
LogP3.94
Rot. Bonds7

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate (PubChem CID 155567271) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate
PubChem CID155567271
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCc1c(OC)cccc1OC)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H32O7/c1-16-18-11-10-17(7-6-14-26(2)24(33-26)23(18)32-25(16)28)15-31-22(27)13-12-19-20(29-3)8-5-9-21(19)30-4/h5,7-9,18,23-24H,1,6,10-15H2,2-4H3/b17-7+/t18-,23-,24-,26+/m0/s1
InChIKeyUWMLOIVCUCYTQA-MJXAAHRASA-N
XLogP3.94
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate (CID 155567271) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCc1c(OC)cccc1OC)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate?
The InChIKey is UWMLOIVCUCYTQA-MJXAAHRASA-N. The full InChI is InChI=1S/C26H32O7/c1-16-18-11-10-17(7-6-14-26(2)24(33-26)23(18)32-25(16)28)15-31-22(27)13-12-19-20(29-3)8-5-9-21(19)30-4/h5,7-9,18,23-24H,1,6,10-15H2,2-4H3/b17-7+/t18-,23-,24-,26+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate has a molecular weight of 456.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate is sourced from PubChem (CID 155567271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).