3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide

C8H13O5P — CID 162871991

IUPAC3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide
SMILESCOP1(=O)OCC2COCC2=C(C)O1
InChIInChI=1S/C8H13O5P/c1-6-8-5-11-3-7(8)4-12-14(9,10-2)13-6/h7H,3-5H2,1-2H3
InChIKeyYWJGECVANWGATG-UHFFFAOYSA-N
MW220.16 g/mol
LogP1.71
Rot. Bonds1

About 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide

3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide (PubChem CID 162871991) has the molecular formula C8H13O5P and a molecular weight of 220.16 g/mol. Its IUPAC name is 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide.

Molecular Properties

Compound Name3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide
PubChem CID162871991
Molecular FormulaC8H13O5P
Molecular Weight220.16 g/mol
Exact Mass220.05
IUPAC Name3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide
SMILESCOP1(=O)OCC2COCC2=C(C)O1
InChIInChI=1S/C8H13O5P/c1-6-8-5-11-3-7(8)4-12-14(9,10-2)13-6/h7H,3-5H2,1-2H3
InChIKeyYWJGECVANWGATG-UHFFFAOYSA-N
XLogP1.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.16
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide?
The IUPAC name of 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide (CID 162871991) is 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide.
What is the SMILES notation for 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide?
The canonical SMILES for 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide is COP1(=O)OCC2COCC2=C(C)O1.
What is the InChIKey of 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide?
The InChIKey is YWJGECVANWGATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O5P/c1-6-8-5-11-3-7(8)4-12-14(9,10-2)13-6/h7H,3-5H2,1-2H3.
What are the key properties of 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide?
3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide has a molecular weight of 220.16 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide is sourced from PubChem (CID 162871991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).