[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate

C22H30O4 — CID 163014369

IUPAC[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](OC(C)=O)C1)OC3=O)C2(C)C
InChIInChI=1S/C22H30O4/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(26-21(18)24)12-14(2)11-17(10-13)25-15(3)23/h11,16-17,19H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,19-/m1/s1
InChIKeyBIJWEMVBHRFCLE-GLHMNVQHSA-N
MW358.48 g/mol
LogP4.65
Rot. Bonds1

About [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate

[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate (PubChem CID 163014369) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
PubChem CID163014369
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](OC(C)=O)C1)OC3=O)C2(C)C
InChIInChI=1S/C22H30O4/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(26-21(18)24)12-14(2)11-17(10-13)25-15(3)23/h11,16-17,19H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,19-/m1/s1
InChIKeyBIJWEMVBHRFCLE-GLHMNVQHSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The IUPAC name of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate (CID 163014369) is [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate.
What is the SMILES notation for [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The canonical SMILES for [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate is C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](OC(C)=O)C1)OC3=O)C2(C)C.
What is the InChIKey of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The InChIKey is BIJWEMVBHRFCLE-GLHMNVQHSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(26-21(18)24)12-14(2)11-17(10-13)25-15(3)23/h11,16-17,19H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,19-/m1/s1.
What are the key properties of [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate is sourced from PubChem (CID 163014369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).