(1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one

C15H20O2 — CID 71614786

IUPAC(1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
SMILESCC1=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H]([C@@H](C)C1)[C@@]234
InChIInChI=1S/C15H20O2/c1-8-5-9(2)14-12(16)6-10-3-4-13-15(10,14)11(8)7-17-13/h8,10-11,13H,3-7H2,1-2H3/t8-,10-,11+,13+,15-/m0/s1
InChIKeyDJPUMXDKRBTRJK-PIXFTKHJSA-N
MW232.32 g/mol
LogP2.73
Rot. Bonds

About (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one

(1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one (PubChem CID 71614786) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one.

Molecular Properties

Compound Name(1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
PubChem CID71614786
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
SMILESCC1=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H]([C@@H](C)C1)[C@@]234
InChIInChI=1S/C15H20O2/c1-8-5-9(2)14-12(16)6-10-3-4-13-15(10,14)11(8)7-17-13/h8,10-11,13H,3-7H2,1-2H3/t8-,10-,11+,13+,15-/m0/s1
InChIKeyDJPUMXDKRBTRJK-PIXFTKHJSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The IUPAC name of (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one (CID 71614786) is (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one.
What is the SMILES notation for (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The canonical SMILES for (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one is CC1=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H]([C@@H](C)C1)[C@@]234.
What is the InChIKey of (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The InChIKey is DJPUMXDKRBTRJK-PIXFTKHJSA-N. The full InChI is InChI=1S/C15H20O2/c1-8-5-9(2)14-12(16)6-10-3-4-13-15(10,14)11(8)7-17-13/h8,10-11,13H,3-7H2,1-2H3/t8-,10-,11+,13+,15-/m0/s1.
What are the key properties of (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
(1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one has a molecular weight of 232.32 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one is sourced from PubChem (CID 71614786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).