[(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate

C17H22O3 — CID 147885452

IUPAC[(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate
SMILESCC(=O)O[C@@]12C[C@H]3CC=CC[C@@]1(O3)[C@@H]1CC=CC[C@@H]1C2
InChIInChI=1S/C17H22O3/c1-12(18)19-16-10-13-6-2-3-8-15(13)17(16)9-5-4-7-14(11-16)20-17/h2-5,13-15H,6-11H2,1H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyIBFZHRPJDOWUNZ-OVYGPGRDSA-N
MW274.36 g/mol
LogP3.15
Rot. Bonds1

About [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate

[(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate (PubChem CID 147885452) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate
PubChem CID147885452
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate
SMILESCC(=O)O[C@@]12C[C@H]3CC=CC[C@@]1(O3)[C@@H]1CC=CC[C@@H]1C2
InChIInChI=1S/C17H22O3/c1-12(18)19-16-10-13-6-2-3-8-15(13)17(16)9-5-4-7-14(11-16)20-17/h2-5,13-15H,6-11H2,1H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyIBFZHRPJDOWUNZ-OVYGPGRDSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate?
The IUPAC name of [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate (CID 147885452) is [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate.
What is the SMILES notation for [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate?
The canonical SMILES for [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate is CC(=O)O[C@@]12C[C@H]3CC=CC[C@@]1(O3)[C@@H]1CC=CC[C@@H]1C2.
What is the InChIKey of [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate?
The InChIKey is IBFZHRPJDOWUNZ-OVYGPGRDSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(18)19-16-10-13-6-2-3-8-15(13)17(16)9-5-4-7-14(11-16)20-17/h2-5,13-15H,6-11H2,1H3/t13-,14-,15-,16+,17-/m1/s1.
What are the key properties of [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate?
[(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7R,9S,11R)-16-oxatetracyclo[9.4.1.01,9.02,7]hexadeca-4,13-dien-9-yl] acetate is sourced from PubChem (CID 147885452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).