14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one

C22H24O4 — CID 145129314

IUPAC14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one
SMILESC=C(C)OCC(=O)C1=CCC2C1CC1OC13C1C=CC(=O)C=C1CCC23
InChIInChI=1S/C22H24O4/c1-12(2)25-11-20(24)16-6-5-15-17(16)10-21-22(26-21)18-8-4-14(23)9-13(18)3-7-19(15)22/h4,6,8-9,15,17-19,21H,1,3,5,7,10-11H2,2H3
InChIKeyXROLJLIHVPROGH-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.30
Rot. Bonds4

About 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one

14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one (PubChem CID 145129314) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one.

Molecular Properties

Compound Name14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one
PubChem CID145129314
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one
SMILESC=C(C)OCC(=O)C1=CCC2C1CC1OC13C1C=CC(=O)C=C1CCC23
InChIInChI=1S/C22H24O4/c1-12(2)25-11-20(24)16-6-5-15-17(16)10-21-22(26-21)18-8-4-14(23)9-13(18)3-7-19(15)22/h4,6,8-9,15,17-19,21H,1,3,5,7,10-11H2,2H3
InChIKeyXROLJLIHVPROGH-UHFFFAOYSA-N
XLogP3.30
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one?
The IUPAC name of 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one (CID 145129314) is 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one.
What is the SMILES notation for 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one?
The canonical SMILES for 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one is C=C(C)OCC(=O)C1=CCC2C1CC1OC13C1C=CC(=O)C=C1CCC23.
What is the InChIKey of 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one?
The InChIKey is XROLJLIHVPROGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-12(2)25-11-20(24)16-6-5-15-17(16)10-21-22(26-21)18-8-4-14(23)9-13(18)3-7-19(15)22/h4,6,8-9,15,17-19,21H,1,3,5,7,10-11H2,2H3.
What are the key properties of 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one?
14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one has a molecular weight of 352.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-prop-1-en-2-yloxyacetyl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one is sourced from PubChem (CID 145129314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).