methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate

C15H20O5 — CID 71552035

IUPACmethyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate
SMILESCOC(=O)[C@@H]1CCC/C=C/C/C=C\C2OC2CC(=O)O1
InChIInChI=1S/C15H20O5/c1-18-15(17)12-9-7-5-3-2-4-6-8-11-13(19-11)10-14(16)20-12/h2-3,6,8,11-13H,4-5,7,9-10H2,1H3/b3-2+,8-6-/t11?,12-,13?/m0/s1
InChIKeyPAWNIXGSPGYTKY-RJRPDRGMSA-N
MW280.32 g/mol
LogP1.92
Rot. Bonds1

About methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate

methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate (PubChem CID 71552035) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate
PubChem CID71552035
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate
SMILESCOC(=O)[C@@H]1CCC/C=C/C/C=C\C2OC2CC(=O)O1
InChIInChI=1S/C15H20O5/c1-18-15(17)12-9-7-5-3-2-4-6-8-11-13(19-11)10-14(16)20-12/h2-3,6,8,11-13H,4-5,7,9-10H2,1H3/b3-2+,8-6-/t11?,12-,13?/m0/s1
InChIKeyPAWNIXGSPGYTKY-RJRPDRGMSA-N
XLogP1.92
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate with MolForge

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Related Compounds

7Alpha-Acetoxymultiplolide A
CID 24850147
[(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate
CID 155520779
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
[(1S,4R,6R,7R,8E,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
CID 162968547
[(1S,2Z,7S,8R)-7,8-diacetyloxy-6-oxocyclooct-2-en-1-yl] acetate
CID 16091315
[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
CID 25210041
[(1S,4R,6R,7S,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
CID 172014423
(5Z)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 21752995
4,7,8-Trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 53742413
ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate
CID 54308981
Bis(oct-2-enyl) 2-oct-2-enoxybutanedioate
CID 54503962
4,7,8-Triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 57271045

Frequently Asked Questions

What is the IUPAC name of methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate?
The IUPAC name of methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate (CID 71552035) is methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate.
What is the SMILES notation for methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate?
The canonical SMILES for methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate is COC(=O)[C@@H]1CCC/C=C/C/C=C\C2OC2CC(=O)O1.
What is the InChIKey of methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate?
The InChIKey is PAWNIXGSPGYTKY-RJRPDRGMSA-N. The full InChI is InChI=1S/C15H20O5/c1-18-15(17)12-9-7-5-3-2-4-6-8-11-13(19-11)10-14(16)20-12/h2-3,6,8,11-13H,4-5,7,9-10H2,1H3/b3-2+,8-6-/t11?,12-,13?/m0/s1.
What are the key properties of methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate?
methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate is sourced from PubChem (CID 71552035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).