(6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide

C9H13O4P — CID 53240280

IUPAC(6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
SMILESC=C[C@H]1C[C@H]2C=C(C)COP(=O)(O2)O1
InChIInChI=1S/C9H13O4P/c1-3-8-5-9-4-7(2)6-11-14(10,12-8)13-9/h3-4,8-9H,1,5-6H2,2H3/t8-,9+,14?/m0/s1
InChIKeyIHPBTAQLESIOSF-ZMOBFSMKSA-N
MW216.17 g/mol
LogP2.43
Rot. Bonds1

About (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide

(6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide (PubChem CID 53240280) has the molecular formula C9H13O4P and a molecular weight of 216.17 g/mol. Its IUPAC name is (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide.

Molecular Properties

Compound Name(6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
PubChem CID53240280
Molecular FormulaC9H13O4P
Molecular Weight216.17 g/mol
Exact Mass216.06
IUPAC Name(6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
SMILESC=C[C@H]1C[C@H]2C=C(C)COP(=O)(O2)O1
InChIInChI=1S/C9H13O4P/c1-3-8-5-9-4-7(2)6-11-14(10,12-8)13-9/h3-4,8-9H,1,5-6H2,2H3/t8-,9+,14?/m0/s1
InChIKeyIHPBTAQLESIOSF-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 (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The IUPAC name of (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide (CID 53240280) is (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide.
What is the SMILES notation for (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The canonical SMILES for (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide is C=C[C@H]1C[C@H]2C=C(C)COP(=O)(O2)O1.
What is the InChIKey of (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The InChIKey is IHPBTAQLESIOSF-ZMOBFSMKSA-N. The full InChI is InChI=1S/C9H13O4P/c1-3-8-5-9-4-7(2)6-11-14(10,12-8)13-9/h3-4,8-9H,1,5-6H2,2H3/t8-,9+,14?/m0/s1.
What are the key properties of (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
(6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-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 (6S,8R)-8-ethenyl-4-methyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide is sourced from PubChem (CID 53240280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).