(1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one

C14H16O2 — CID 138525477

IUPAC(1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one
SMILESO=C1CCC2=C[C@@H]3CCC[C@]34C=C[C@@H](O4)C12
InChIInChI=1S/C14H16O2/c15-11-4-3-9-8-10-2-1-6-14(10)7-5-12(16-14)13(9)11/h5,7-8,10,12-13H,1-4,6H2/t10-,12+,13?,14-/m0/s1
InChIKeyJZYAVCHKYVIBSC-XYIVHELLSA-N
MW216.28 g/mol
LogP2.40
Rot. Bonds

About (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one

(1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one (PubChem CID 138525477) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one.

Molecular Properties

Compound Name(1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one
PubChem CID138525477
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one
SMILESO=C1CCC2=C[C@@H]3CCC[C@]34C=C[C@@H](O4)C12
InChIInChI=1S/C14H16O2/c15-11-4-3-9-8-10-2-1-6-14(10)7-5-12(16-14)13(9)11/h5,7-8,10,12-13H,1-4,6H2/t10-,12+,13?,14-/m0/s1
InChIKeyJZYAVCHKYVIBSC-XYIVHELLSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one?
The IUPAC name of (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one (CID 138525477) is (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one.
What is the SMILES notation for (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one?
The canonical SMILES for (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one is O=C1CCC2=C[C@@H]3CCC[C@]34C=C[C@@H](O4)C12.
What is the InChIKey of (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one?
The InChIKey is JZYAVCHKYVIBSC-XYIVHELLSA-N. The full InChI is InChI=1S/C14H16O2/c15-11-4-3-9-8-10-2-1-6-14(10)7-5-12(16-14)13(9)11/h5,7-8,10,12-13H,1-4,6H2/t10-,12+,13?,14-/m0/s1.
What are the key properties of (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one?
(1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one has a molecular weight of 216.28 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,12R)-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-6,13-dien-10-one is sourced from PubChem (CID 138525477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).