(1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene

C15H20O2 — CID 10609626

IUPAC(1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene
SMILESC1=C[C@H]2CCC[C@@H]3OCO[C@H]4CCC[C@@H]1C4=C32
InChIInChI=1S/C15H20O2/c1-3-10-7-8-11-4-2-6-13-15(11)14(10)12(5-1)16-9-17-13/h7-8,10-13H,1-6,9H2/t10-,11+,12-,13-/m0/s1
InChIKeyANRYADVECHDSMI-RNJOBUHISA-N
MW232.32 g/mol
LogP3.19
Rot. Bonds

About (1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene

(1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene (PubChem CID 10609626) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene.

Molecular Properties

Compound Name(1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene
PubChem CID10609626
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene
SMILESC1=C[C@H]2CCC[C@@H]3OCO[C@H]4CCC[C@@H]1C4=C32
InChIInChI=1S/C15H20O2/c1-3-10-7-8-11-4-2-6-13-15(11)14(10)12(5-1)16-9-17-13/h7-8,10-13H,1-6,9H2/t10-,11+,12-,13-/m0/s1
InChIKeyANRYADVECHDSMI-RNJOBUHISA-N
XLogP3.19
TPSA18.46 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 ≤ 53.19
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,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene?
The IUPAC name of (1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene (CID 10609626) is (1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene.
What is the SMILES notation for (1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene?
The canonical SMILES for (1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene is C1=C[C@H]2CCC[C@@H]3OCO[C@H]4CCC[C@@H]1C4=C32.
What is the InChIKey of (1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene?
The InChIKey is ANRYADVECHDSMI-RNJOBUHISA-N. The full InChI is InChI=1S/C15H20O2/c1-3-10-7-8-11-4-2-6-13-15(11)14(10)12(5-1)16-9-17-13/h7-8,10-13H,1-6,9H2/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene?
(1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene has a molecular weight of 232.32 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene is sourced from PubChem (CID 10609626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).