methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate

C21H28O6 — CID 11143307

IUPACmethyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(O)[C@]12O[C@H]1[C@H](C)OC2=O)C(=O)OC
InChIInChI=1S/C21H28O6/c1-6-16(19(23)25-5)12-13(2)10-8-7-9-11-14(3)17(22)21-18(27-21)15(4)26-20(21)24/h6,8,10-12,15,17-18,22H,7,9H2,1-5H3/b10-8+,13-12+,14-11+,16-6+/t15-,17?,18-,21-/m0/s1
InChIKeyCKGAJQLVURFFNA-NPADWIGGSA-N
MW376.45 g/mol
LogP2.78
Rot. Bonds8

About methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate

methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate (PubChem CID 11143307) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate
PubChem CID11143307
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Namemethyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(O)[C@]12O[C@H]1[C@H](C)OC2=O)C(=O)OC
InChIInChI=1S/C21H28O6/c1-6-16(19(23)25-5)12-13(2)10-8-7-9-11-14(3)17(22)21-18(27-21)15(4)26-20(21)24/h6,8,10-12,15,17-18,22H,7,9H2,1-5H3/b10-8+,13-12+,14-11+,16-6+/t15-,17?,18-,21-/m0/s1
InChIKeyCKGAJQLVURFFNA-NPADWIGGSA-N
XLogP2.78
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate?
The IUPAC name of methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate (CID 11143307) is methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate.
What is the SMILES notation for methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate?
The canonical SMILES for methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate is C/C=C(\C=C(C)\C=C\CC/C=C(\C)C(O)[C@]12O[C@H]1[C@H](C)OC2=O)C(=O)OC.
What is the InChIKey of methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate?
The InChIKey is CKGAJQLVURFFNA-NPADWIGGSA-N. The full InChI is InChI=1S/C21H28O6/c1-6-16(19(23)25-5)12-13(2)10-8-7-9-11-14(3)17(22)21-18(27-21)15(4)26-20(21)24/h6,8,10-12,15,17-18,22H,7,9H2,1-5H3/b10-8+,13-12+,14-11+,16-6+/t15-,17?,18-,21-/m0/s1.
What are the key properties of methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate?
methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate has a molecular weight of 376.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate is sourced from PubChem (CID 11143307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).