[(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate

C24H34O7 — CID 44584597

IUPAC[(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)C[C@@H](OC(C)=O)[C@@H]1[C@H]32
InChIInChI=1S/C24H34O7/c1-12-17-15(24(6)9-7-8-23(4,5)11-24)10-16(28-13(2)25)18-19(17)22(30-20(12)27)31-21(18)29-14(3)26/h12,16,18-19,21-22H,7-11H2,1-6H3/t12-,16-,18-,19+,21-,22-,24+/m1/s1
InChIKeyCCZUZBDCIMVAPX-SGJMKPHJSA-N
MW434.53 g/mol
LogP3.90
Rot. Bonds3

About [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate

[(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate (PubChem CID 44584597) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate
PubChem CID44584597
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)C[C@@H](OC(C)=O)[C@@H]1[C@H]32
InChIInChI=1S/C24H34O7/c1-12-17-15(24(6)9-7-8-23(4,5)11-24)10-16(28-13(2)25)18-19(17)22(30-20(12)27)31-21(18)29-14(3)26/h12,16,18-19,21-22H,7-11H2,1-6H3/t12-,16-,18-,19+,21-,22-,24+/m1/s1
InChIKeyCCZUZBDCIMVAPX-SGJMKPHJSA-N
XLogP3.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate?
The IUPAC name of [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate (CID 44584597) is [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate.
What is the SMILES notation for [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate?
The canonical SMILES for [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate is CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)C[C@@H](OC(C)=O)[C@@H]1[C@H]32.
What is the InChIKey of [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate?
The InChIKey is CCZUZBDCIMVAPX-SGJMKPHJSA-N. The full InChI is InChI=1S/C24H34O7/c1-12-17-15(24(6)9-7-8-23(4,5)11-24)10-16(28-13(2)25)18-19(17)22(30-20(12)27)31-21(18)29-14(3)26/h12,16,18-19,21-22H,7-11H2,1-6H3/t12-,16-,18-,19+,21-,22-,24+/m1/s1.
What are the key properties of [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate?
[(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate has a molecular weight of 434.53 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5R,9R,12R)-3-acetyloxy-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-5-yl] acetate is sourced from PubChem (CID 44584597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).