[8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate

C23H30O5 — CID 159571610

IUPAC[8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate
SMILESCOc1cc(C)cc(C2CC3C(OC(C)=O)C(C)=C(C)C2(C)C3OC(C)=O)c1
InChIInChI=1S/C23H30O5/c1-12-8-17(10-18(9-12)26-7)20-11-19-21(27-15(4)24)13(2)14(3)23(20,6)22(19)28-16(5)25/h8-10,19-22H,11H2,1-7H3
InChIKeyMHWSSEJUZROCOC-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.33
Rot. Bonds4

About [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate

[8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate (PubChem CID 159571610) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate
PubChem CID159571610
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate
SMILESCOc1cc(C)cc(C2CC3C(OC(C)=O)C(C)=C(C)C2(C)C3OC(C)=O)c1
InChIInChI=1S/C23H30O5/c1-12-8-17(10-18(9-12)26-7)20-11-19-21(27-15(4)24)13(2)14(3)23(20,6)22(19)28-16(5)25/h8-10,19-22H,11H2,1-7H3
InChIKeyMHWSSEJUZROCOC-UHFFFAOYSA-N
XLogP4.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate?
The IUPAC name of [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate (CID 159571610) is [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate.
What is the SMILES notation for [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate?
The canonical SMILES for [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate is COc1cc(C)cc(C2CC3C(OC(C)=O)C(C)=C(C)C2(C)C3OC(C)=O)c1.
What is the InChIKey of [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate?
The InChIKey is MHWSSEJUZROCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-12-8-17(10-18(9-12)26-7)20-11-19-21(27-15(4)24)13(2)14(3)23(20,6)22(19)28-16(5)25/h8-10,19-22H,11H2,1-7H3.
What are the key properties of [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate?
[8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate has a molecular weight of 386.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate is sourced from PubChem (CID 159571610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).