(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 75214819

IUPAC(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=C1CCC2CCC3=C(C(OC(C)=O)(CC(C)=CC(OC(C)=O)C1)OC3=O)C2(C)C
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
InChIKeyKMGLUZHXMROETR-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.54
Rot. Bonds2

About (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

(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 75214819) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (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(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 CID75214819
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(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=C1CCC2CCC3=C(C(OC(C)=O)(CC(C)=CC(OC(C)=O)C1)OC3=O)C2(C)C
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
InChIKeyKMGLUZHXMROETR-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (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 (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 75214819) is (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 (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 (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=C1CCC2CCC3=C(C(OC(C)=O)(CC(C)=CC(OC(C)=O)C1)OC3=O)C2(C)C.
What is the InChIKey of (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-UHFFFAOYSA-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.
What are the key properties of (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?
(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 (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 75214819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).