methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate

C22H25O6P — CID 10982605

IUPACmethyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate
SMILESCOC(=O)/C1=C(\OP(=O)(Oc2ccccc2)Oc2ccccc2)CCCCCC1
InChIInChI=1S/C22H25O6P/c1-25-22(23)20-16-10-2-3-11-17-21(20)28-29(24,26-18-12-6-4-7-13-18)27-19-14-8-5-9-15-19/h4-9,12-15H,2-3,10-11,16-17H2,1H3/b21-20-
InChIKeyISIFSYHBKRZDHN-MRCUWXFGSA-N
MW416.41 g/mol
LogP6.05
Rot. Bonds7

About methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate

methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate (PubChem CID 10982605) has the molecular formula C22H25O6P and a molecular weight of 416.41 g/mol. Its IUPAC name is methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate
PubChem CID10982605
Molecular FormulaC22H25O6P
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Namemethyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate
SMILESCOC(=O)/C1=C(\OP(=O)(Oc2ccccc2)Oc2ccccc2)CCCCCC1
InChIInChI=1S/C22H25O6P/c1-25-22(23)20-16-10-2-3-11-17-21(20)28-29(24,26-18-12-6-4-7-13-18)27-19-14-8-5-9-15-19/h4-9,12-15H,2-3,10-11,16-17H2,1H3/b21-20-
InChIKeyISIFSYHBKRZDHN-MRCUWXFGSA-N
XLogP6.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate?
The IUPAC name of methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate (CID 10982605) is methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate.
What is the SMILES notation for methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate?
The canonical SMILES for methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate is COC(=O)/C1=C(\OP(=O)(Oc2ccccc2)Oc2ccccc2)CCCCCC1.
What is the InChIKey of methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate?
The InChIKey is ISIFSYHBKRZDHN-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H25O6P/c1-25-22(23)20-16-10-2-3-11-17-21(20)28-29(24,26-18-12-6-4-7-13-18)27-19-14-8-5-9-15-19/h4-9,12-15H,2-3,10-11,16-17H2,1H3/b21-20-.
What are the key properties of methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate?
methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate has a molecular weight of 416.41 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate is sourced from PubChem (CID 10982605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).