(7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide

C9H13O4P — CID 53240266

IUPAC(7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide
SMILESC=C[C@H]1C[C@H]2C=CCCOP(=O)(O2)O1
InChIInChI=1S/C9H13O4P/c1-2-8-7-9-5-3-4-6-11-14(10,12-8)13-9/h2-3,5,8-9H,1,4,6-7H2/t8-,9+,14?/m0/s1
InChIKeyCASAIFONNIWXOE-ZMOBFSMKSA-N
MW216.17 g/mol
LogP2.43
Rot. Bonds1

About (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide

(7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide (PubChem CID 53240266) has the molecular formula C9H13O4P and a molecular weight of 216.17 g/mol. Its IUPAC name is (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide.

Molecular Properties

Compound Name(7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide
PubChem CID53240266
Molecular FormulaC9H13O4P
Molecular Weight216.17 g/mol
Exact Mass216.06
IUPAC Name(7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide
SMILESC=C[C@H]1C[C@H]2C=CCCOP(=O)(O2)O1
InChIInChI=1S/C9H13O4P/c1-2-8-7-9-5-3-4-6-11-14(10,12-8)13-9/h2-3,5,8-9H,1,4,6-7H2/t8-,9+,14?/m0/s1
InChIKeyCASAIFONNIWXOE-ZMOBFSMKSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide?
The IUPAC name of (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide (CID 53240266) is (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide.
What is the SMILES notation for (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide?
The canonical SMILES for (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide is C=C[C@H]1C[C@H]2C=CCCOP(=O)(O2)O1.
What is the InChIKey of (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide?
The InChIKey is CASAIFONNIWXOE-ZMOBFSMKSA-N. The full InChI is InChI=1S/C9H13O4P/c1-2-8-7-9-5-3-4-6-11-14(10,12-8)13-9/h2-3,5,8-9H,1,4,6-7H2/t8-,9+,14?/m0/s1.
What are the key properties of (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide?
(7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide has a molecular weight of 216.17 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-9-ethenyl-2,10,11-trioxa-1λ5-phosphabicyclo[5.3.1]undec-5-ene 1-oxide is sourced from PubChem (CID 53240266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).