methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate

C8H13O6P — CID 127035875

IUPACmethyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate
SMILESCOC(=O)C1=C(C)OP(=O)(OC)OCC1
InChIInChI=1S/C8H13O6P/c1-6-7(8(9)11-2)4-5-13-15(10,12-3)14-6/h4-5H2,1-3H3
InChIKeyMSAIAIIQMNXQKI-UHFFFAOYSA-N
MW236.16 g/mol
LogP1.62
Rot. Bonds2

About methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate

methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate (PubChem CID 127035875) has the molecular formula C8H13O6P and a molecular weight of 236.16 g/mol. Its IUPAC name is methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate
PubChem CID127035875
Molecular FormulaC8H13O6P
Molecular Weight236.16 g/mol
Exact Mass236.04
IUPAC Namemethyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate
SMILESCOC(=O)C1=C(C)OP(=O)(OC)OCC1
InChIInChI=1S/C8H13O6P/c1-6-7(8(9)11-2)4-5-13-15(10,12-3)14-6/h4-5H2,1-3H3
InChIKeyMSAIAIIQMNXQKI-UHFFFAOYSA-N
XLogP1.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 46229101
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CID 23513013
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CID 71119738
CID 71119738
CID 71119748
CID 71119748
CID 88816841
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CID 88817044
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CID 147089078
CID 147089078

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate?
The IUPAC name of methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate (CID 127035875) is methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate.
What is the SMILES notation for methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate?
The canonical SMILES for methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate is COC(=O)C1=C(C)OP(=O)(OC)OCC1.
What is the InChIKey of methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate?
The InChIKey is MSAIAIIQMNXQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O6P/c1-6-7(8(9)11-2)4-5-13-15(10,12-3)14-6/h4-5H2,1-3H3.
What are the key properties of methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate?
methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate has a molecular weight of 236.16 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate is sourced from PubChem (CID 127035875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).