[4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate

C41H42O10 — CID 59281929

IUPAC[4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OC(=O)c4ccc(OCC5CO5)cc4)cc3O2)Oc2cc(OOCc3ccc(OCC4CO4)cc3)ccc21
InChIInChI=1S/C41H42O10/c1-39(2)24-41(49-36-17-30(13-15-34(36)39)48-38(42)27-7-11-29(12-8-27)44-21-33-23-46-33)25-40(3,4)35-16-14-31(18-37(35)50-41)51-47-19-26-5-9-28(10-6-26)43-20-32-22-45-32/h5-18,32-33H,19-25H2,1-4H3
InChIKeyQTALHWFLUDAHTE-UHFFFAOYSA-N
MW694.78 g/mol
LogP7.49
Rot. Bonds12

About [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate

[4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 59281929) has the molecular formula C41H42O10 and a molecular weight of 694.78 g/mol. Its IUPAC name is [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate
PubChem CID59281929
Molecular FormulaC41H42O10
Molecular Weight694.78 g/mol
Exact Mass694.28
IUPAC Name[4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OC(=O)c4ccc(OCC5CO5)cc4)cc3O2)Oc2cc(OOCc3ccc(OCC4CO4)cc3)ccc21
InChIInChI=1S/C41H42O10/c1-39(2)24-41(49-36-17-30(13-15-34(36)39)48-38(42)27-7-11-29(12-8-27)44-21-33-23-46-33)25-40(3,4)35-16-14-31(18-37(35)50-41)51-47-19-26-5-9-28(10-6-26)43-20-32-22-45-32/h5-18,32-33H,19-25H2,1-4H3
InChIKeyQTALHWFLUDAHTE-UHFFFAOYSA-N
XLogP7.49
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate (CID 59281929) is [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate is CC1(C)CC2(CC(C)(C)c3ccc(OC(=O)c4ccc(OCC5CO5)cc4)cc3O2)Oc2cc(OOCc3ccc(OCC4CO4)cc3)ccc21.
What is the InChIKey of [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is QTALHWFLUDAHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42O10/c1-39(2)24-41(49-36-17-30(13-15-34(36)39)48-38(42)27-7-11-29(12-8-27)44-21-33-23-46-33)25-40(3,4)35-16-14-31(18-37(35)50-41)51-47-19-26-5-9-28(10-6-26)43-20-32-22-45-32/h5-18,32-33H,19-25H2,1-4H3.
What are the key properties of [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate?
[4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 694.78 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 59281929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).