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

C14H16O3 — CID 11287707

IUPAC(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
SMILESO=C1OC(=O)C2C1[C@H]1C[C@@H]2[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C14H16O3/c15-13-11-7-4-8(12(11)14(16)17-13)10-6-2-1-5(3-6)9(7)10/h5-12H,1-4H2/t5-,6+,7+,8-,9-,10+,11?,12?
InChIKeyOWRCHUBQUXRSJT-KRFXLWKESA-N
MW232.28 g/mol
LogP1.61
Rot. Bonds

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

(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione (PubChem CID 11287707) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione.

Molecular Properties

Compound Name(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
PubChem CID11287707
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
SMILESO=C1OC(=O)C2C1[C@H]1C[C@@H]2[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C14H16O3/c15-13-11-7-4-8(12(11)14(16)17-13)10-6-2-1-5(3-6)9(7)10/h5-12H,1-4H2/t5-,6+,7+,8-,9-,10+,11?,12?
InChIKeyOWRCHUBQUXRSJT-KRFXLWKESA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.61
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
The IUPAC name of (1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione (CID 11287707) is (1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione.
What is the SMILES notation for (1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
The canonical SMILES for (1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione is O=C1OC(=O)C2C1[C@H]1C[C@@H]2[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21.
What is the InChIKey of (1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
The InChIKey is OWRCHUBQUXRSJT-KRFXLWKESA-N. The full InChI is InChI=1S/C14H16O3/c15-13-11-7-4-8(12(11)14(16)17-13)10-6-2-1-5(3-6)9(7)10/h5-12H,1-4H2/t5-,6+,7+,8-,9-,10+,11?,12?.
What are the key properties of (1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione has a molecular weight of 232.28 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione is sourced from PubChem (CID 11287707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).