[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate

C23H26O6 — CID 163073980

IUPAC[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C=C(C)CC[C@]34OC(=O)[C@@H](C)[C@H]3CC(=O)[C@]24C)cc1
InChIInChI=1S/C23H26O6/c1-13-9-10-23-17(14(2)20(25)29-23)12-18(24)22(23,3)19(11-13)28-21(26)15-5-7-16(27-4)8-6-15/h5-8,11,14,17,19H,9-10,12H2,1-4H3/t14-,17+,19+,22+,23-/m0/s1
InChIKeyANKOXDUVGZYADZ-AALWEEHLSA-N
MW398.46 g/mol
LogP3.49
Rot. Bonds3

About [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate

[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate (PubChem CID 163073980) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate
PubChem CID163073980
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C=C(C)CC[C@]34OC(=O)[C@@H](C)[C@H]3CC(=O)[C@]24C)cc1
InChIInChI=1S/C23H26O6/c1-13-9-10-23-17(14(2)20(25)29-23)12-18(24)22(23,3)19(11-13)28-21(26)15-5-7-16(27-4)8-6-15/h5-8,11,14,17,19H,9-10,12H2,1-4H3/t14-,17+,19+,22+,23-/m0/s1
InChIKeyANKOXDUVGZYADZ-AALWEEHLSA-N
XLogP3.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate?
The IUPAC name of [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate (CID 163073980) is [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate.
What is the SMILES notation for [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate?
The canonical SMILES for [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2C=C(C)CC[C@]34OC(=O)[C@@H](C)[C@H]3CC(=O)[C@]24C)cc1.
What is the InChIKey of [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate?
The InChIKey is ANKOXDUVGZYADZ-AALWEEHLSA-N. The full InChI is InChI=1S/C23H26O6/c1-13-9-10-23-17(14(2)20(25)29-23)12-18(24)22(23,3)19(11-13)28-21(26)15-5-7-16(27-4)8-6-15/h5-8,11,14,17,19H,9-10,12H2,1-4H3/t14-,17+,19+,22+,23-/m0/s1.
What are the key properties of [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate?
[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate has a molecular weight of 398.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate is sourced from PubChem (CID 163073980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).