methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate

C15H21O7P — CID 10043094

IUPACmethyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate
SMILESCCOP(=O)(OCC)c1c(C(=O)OC)c2c(oc1=O)CCCC2
InChIInChI=1S/C15H21O7P/c1-4-20-23(18,21-5-2)13-12(14(16)19-3)10-8-6-7-9-11(10)22-15(13)17/h4-9H2,1-3H3
InChIKeyVBAGDAYAOZVKBJ-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.20
Rot. Bonds6

About methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate

methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate (PubChem CID 10043094) has the molecular formula C15H21O7P and a molecular weight of 344.30 g/mol. Its IUPAC name is methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate
PubChem CID10043094
Molecular FormulaC15H21O7P
Molecular Weight344.30 g/mol
Exact Mass344.10
IUPAC Namemethyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate
SMILESCCOP(=O)(OCC)c1c(C(=O)OC)c2c(oc1=O)CCCC2
InChIInChI=1S/C15H21O7P/c1-4-20-23(18,21-5-2)13-12(14(16)19-3)10-8-6-7-9-11(10)22-15(13)17/h4-9H2,1-3H3
InChIKeyVBAGDAYAOZVKBJ-UHFFFAOYSA-N
XLogP2.20
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate?
The IUPAC name of methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate (CID 10043094) is methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate.
What is the SMILES notation for methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate?
The canonical SMILES for methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate is CCOP(=O)(OCC)c1c(C(=O)OC)c2c(oc1=O)CCCC2.
What is the InChIKey of methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate?
The InChIKey is VBAGDAYAOZVKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O7P/c1-4-20-23(18,21-5-2)13-12(14(16)19-3)10-8-6-7-9-11(10)22-15(13)17/h4-9H2,1-3H3.
What are the key properties of methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate?
methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate has a molecular weight of 344.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diethoxyphosphoryl-2-oxo-5,6,7,8-tetrahydrochromene-4-carboxylate is sourced from PubChem (CID 10043094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).