[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate

C22H34O4 — CID 23232805

IUPAC[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C\[C@H]2O[C@]1(C)CC[C@@H]2C1(C)CO1
InChIInChI=1S/C22H34O4/c1-15-7-6-8-16(2)13-19-18(22(5)14-24-22)11-12-21(4,26-19)20(10-9-15)25-17(3)23/h7,13,18-20H,6,8-12,14H2,1-5H3/b15-7+,16-13-/t18-,19+,20-,21+,22?/m0/s1
InChIKeyWPYCBICMVYJYFT-AMAFCTKISA-N
MW362.51 g/mol
LogP4.73
Rot. Bonds2

About [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate

[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate (PubChem CID 23232805) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
PubChem CID23232805
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C\[C@H]2O[C@]1(C)CC[C@@H]2C1(C)CO1
InChIInChI=1S/C22H34O4/c1-15-7-6-8-16(2)13-19-18(22(5)14-24-22)11-12-21(4,26-19)20(10-9-15)25-17(3)23/h7,13,18-20H,6,8-12,14H2,1-5H3/b15-7+,16-13-/t18-,19+,20-,21+,22?/m0/s1
InChIKeyWPYCBICMVYJYFT-AMAFCTKISA-N
XLogP4.73
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.73
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'}

Analyze [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate with MolForge

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Related Compounds

(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
CID 162889096
[(1S,2R,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 123252803
[(1R,2S,5Z,9Z,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 162934789
[(1S,2R,9Z,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 177419568
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate
CID 163125476
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
[(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
CID 163071242
[(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
CID 71658694
[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 134735458

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate?
The IUPAC name of [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate (CID 23232805) is [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate.
What is the SMILES notation for [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate?
The canonical SMILES for [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate is CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C\[C@H]2O[C@]1(C)CC[C@@H]2C1(C)CO1.
What is the InChIKey of [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate?
The InChIKey is WPYCBICMVYJYFT-AMAFCTKISA-N. The full InChI is InChI=1S/C22H34O4/c1-15-7-6-8-16(2)13-19-18(22(5)14-24-22)11-12-21(4,26-19)20(10-9-15)25-17(3)23/h7,13,18-20H,6,8-12,14H2,1-5H3/b15-7+,16-13-/t18-,19+,20-,21+,22?/m0/s1.
What are the key properties of [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate?
[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate is sourced from PubChem (CID 23232805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).