(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

C14H14O3 — CID 98557799

IUPAC(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@H]1C[C@H]2C2=C1[C@@H]1CC[C@@H]2C1
InChIInChI=1S/C14H14O3/c15-13-11-7-4-8(12(11)14(16)17-13)10-6-2-1-5(3-6)9(7)10/h5-8,11-12H,1-4H2/t5-,6-,7+,8+,11-,12-/m1/s1
InChIKeyWKFRPTFLKPBUEG-KEJAVOQRSA-N
MW230.26 g/mol
LogP1.68
Rot. Bonds

About (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (PubChem CID 98557799) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.

Molecular Properties

Compound Name(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
PubChem CID98557799
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@H]1C[C@H]2C2=C1[C@@H]1CC[C@@H]2C1
InChIInChI=1S/C14H14O3/c15-13-11-7-4-8(12(11)14(16)17-13)10-6-2-1-5(3-6)9(7)10/h5-8,11-12H,1-4H2/t5-,6-,7+,8+,11-,12-/m1/s1
InChIKeyWKFRPTFLKPBUEG-KEJAVOQRSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The IUPAC name of (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (CID 98557799) is (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.
What is the SMILES notation for (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The canonical SMILES for (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is O=C1OC(=O)[C@H]2[C@H]1[C@H]1C[C@H]2C2=C1[C@@H]1CC[C@@H]2C1.
What is the InChIKey of (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The InChIKey is WKFRPTFLKPBUEG-KEJAVOQRSA-N. The full InChI is InChI=1S/C14H14O3/c15-13-11-7-4-8(12(11)14(16)17-13)10-6-2-1-5(3-6)9(7)10/h5-8,11-12H,1-4H2/t5-,6-,7+,8+,11-,12-/m1/s1.
What are the key properties of (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione has a molecular weight of 230.26 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is sourced from PubChem (CID 98557799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).