[(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C18H20O4 — CID 11335584

IUPAC[(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESC=C(C#CC1=C[C@H](OC(C)=O)[C@H]2O[C@H]2C1=O)CCC=C(C)C
InChIInChI=1S/C18H20O4/c1-11(2)6-5-7-12(3)8-9-14-10-15(21-13(4)19)17-18(22-17)16(14)20/h6,10,15,17-18H,3,5,7H2,1-2,4H3/t15-,17+,18-/m0/s1
InChIKeyUDBAGMPPKFTSPW-JQHSSLGASA-N
MW300.35 g/mol
LogP2.50
Rot. Bonds4

About [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 11335584) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID11335584
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESC=C(C#CC1=C[C@H](OC(C)=O)[C@H]2O[C@H]2C1=O)CCC=C(C)C
InChIInChI=1S/C18H20O4/c1-11(2)6-5-7-12(3)8-9-14-10-15(21-13(4)19)17-18(22-17)16(14)20/h6,10,15,17-18H,3,5,7H2,1-2,4H3/t15-,17+,18-/m0/s1
InChIKeyUDBAGMPPKFTSPW-JQHSSLGASA-N
XLogP2.50
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tricholomenyn B
CID 10088003
Tricholomenyn A
CID 10357441
[(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate
CID 22489670
Tricholomenyn C
CID 102002495
Tricholomenyn D
CID 102002496
(1R,2R,6R)-3-methyl-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596208
yanuthone K
CID 139585206
(1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 134901678
[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 139250476
[(1R,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate
CID 172015226
[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 11128398
[4-(7-Methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 72806189

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 11335584) is [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is C=C(C#CC1=C[C@H](OC(C)=O)[C@H]2O[C@H]2C1=O)CCC=C(C)C.
What is the InChIKey of [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is UDBAGMPPKFTSPW-JQHSSLGASA-N. The full InChI is InChI=1S/C18H20O4/c1-11(2)6-5-7-12(3)8-9-14-10-15(21-13(4)19)17-18(22-17)16(14)20/h6,10,15,17-18H,3,5,7H2,1-2,4H3/t15-,17+,18-/m0/s1.
What are the key properties of [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 300.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 11335584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).