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

C24H32O6 — CID 46830762

IUPAC[(1R,3E,5S,10R)-1-acetyloxy-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(C2(C)C)[C@@](OC(C)=O)(C/C(C)=C/[C@@H](OC(C)=O)C1)OC3=O
InChIInChI=1S/C24H32O6/c1-14-7-8-18-9-10-20-21(23(18,5)6)24(29-17(4)26,30-22(20)27)13-15(2)12-19(11-14)28-16(3)25/h12,18-19H,1,7-11,13H2,2-6H3/b15-12+/t18-,19+,24-/m1/s1
InChIKeyKMGLUZHXMROETR-AUWSHUIWSA-N
MW416.51 g/mol
LogP4.54
Rot. Bonds2

About [(1R,3E,5S,10R)-1-acetyloxy-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)-1-acetyloxy-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 46830762) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(1R,3E,5S,10R)-1-acetyloxy-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)-1-acetyloxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
PubChem CID46830762
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(1R,3E,5S,10R)-1-acetyloxy-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(C2(C)C)[C@@](OC(C)=O)(C/C(C)=C/[C@@H](OC(C)=O)C1)OC3=O
InChIInChI=1S/C24H32O6/c1-14-7-8-18-9-10-20-21(23(18,5)6)24(29-17(4)26,30-22(20)27)13-15(2)12-19(11-14)28-16(3)25/h12,18-19H,1,7-11,13H2,2-6H3/b15-12+/t18-,19+,24-/m1/s1
InChIKeyKMGLUZHXMROETR-AUWSHUIWSA-N
XLogP4.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3E,5S,10R)-1-acetyloxy-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)-1-acetyloxy-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)-1-acetyloxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate (CID 46830762) is [(1R,3E,5S,10R)-1-acetyloxy-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)-1-acetyloxy-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)-1-acetyloxy-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(C2(C)C)[C@@](OC(C)=O)(C/C(C)=C/[C@@H](OC(C)=O)C1)OC3=O.
What is the InChIKey of [(1R,3E,5S,10R)-1-acetyloxy-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 KMGLUZHXMROETR-AUWSHUIWSA-N. The full InChI is InChI=1S/C24H32O6/c1-14-7-8-18-9-10-20-21(23(18,5)6)24(29-17(4)26,30-22(20)27)13-15(2)12-19(11-14)28-16(3)25/h12,18-19H,1,7-11,13H2,2-6H3/b15-12+/t18-,19+,24-/m1/s1.
What are the key properties of [(1R,3E,5S,10R)-1-acetyloxy-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)-1-acetyloxy-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 416.51 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5S,10R)-1-acetyloxy-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 46830762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).