(1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one

C12H16O3 — CID 102527708

IUPAC(1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one
SMILESO=C1C[C@@H]2OCCO[C@]23C=C1CCCC3
InChIInChI=1S/C12H16O3/c13-10-7-11-12(15-6-5-14-11)4-2-1-3-9(10)8-12/h8,11H,1-7H2/t11-,12+/m0/s1
InChIKeyWDOLTLZLLIAKPT-NWDGAFQWSA-N
MW208.26 g/mol
LogP1.61
Rot. Bonds

About (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one

(1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one (PubChem CID 102527708) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one.

Molecular Properties

Compound Name(1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one
PubChem CID102527708
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one
SMILESO=C1C[C@@H]2OCCO[C@]23C=C1CCCC3
InChIInChI=1S/C12H16O3/c13-10-7-11-12(15-6-5-14-11)4-2-1-3-9(10)8-12/h8,11H,1-7H2/t11-,12+/m0/s1
InChIKeyWDOLTLZLLIAKPT-NWDGAFQWSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one
CID 134966055
(4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one
CID 155934442
2-Methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione
CID 91536243

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one?
The IUPAC name of (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one (CID 102527708) is (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one.
What is the SMILES notation for (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one?
The canonical SMILES for (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one is O=C1C[C@@H]2OCCO[C@]23C=C1CCCC3.
What is the InChIKey of (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one?
The InChIKey is WDOLTLZLLIAKPT-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-7-11-12(15-6-5-14-11)4-2-1-3-9(10)8-12/h8,11H,1-7H2/t11-,12+/m0/s1.
What are the key properties of (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one?
(1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one has a molecular weight of 208.26 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 (1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one is sourced from PubChem (CID 102527708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).