[6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate

C47H48F2O16 — CID 59281781

IUPAC[6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate
SMILESCc1cc2c(cc1OOCc1ccc(OC(=O)OCOCC3CO3)cc1F)C(C)(C)CC1(CC(C)(C)c3cc(OC(=O)c4ccc(OC(=O)OCOCC5CO5)cc4F)c(C)cc3O1)O2
InChIInChI=1S/C47H48F2O16/c1-26-11-40-34(15-38(26)62-42(50)33-10-9-30(14-37(33)49)61-44(52)58-25-54-19-32-21-56-32)45(3,4)22-47(63-40)23-46(5,6)35-16-39(27(2)12-41(35)64-47)65-59-17-28-7-8-29(13-36(28)48)60-43(51)57-24-53-18-31-20-55-31/h7-16,31-32H,17-25H2,1-6H3
InChIKeyRMKRYXRTERXLRN-UHFFFAOYSA-N
MW906.88 g/mol
LogP8.60
Rot. Bonds16

About [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate

[6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate (PubChem CID 59281781) has the molecular formula C47H48F2O16 and a molecular weight of 906.88 g/mol. Its IUPAC name is [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate.

Molecular Properties

Compound Name[6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate
PubChem CID59281781
Molecular FormulaC47H48F2O16
Molecular Weight906.88 g/mol
Exact Mass906.29
IUPAC Name[6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate
SMILESCc1cc2c(cc1OOCc1ccc(OC(=O)OCOCC3CO3)cc1F)C(C)(C)CC1(CC(C)(C)c3cc(OC(=O)c4ccc(OC(=O)OCOCC5CO5)cc4F)c(C)cc3O1)O2
InChIInChI=1S/C47H48F2O16/c1-26-11-40-34(15-38(26)62-42(50)33-10-9-30(14-37(33)49)61-44(52)58-25-54-19-32-21-56-32)45(3,4)22-47(63-40)23-46(5,6)35-16-39(27(2)12-41(35)64-47)65-59-17-28-7-8-29(13-36(28)48)60-43(51)57-24-53-18-31-20-55-31/h7-16,31-32H,17-25H2,1-6H3
InChIKeyRMKRYXRTERXLRN-UHFFFAOYSA-N
XLogP8.60
TPSA177.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.88
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate?
The IUPAC name of [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate (CID 59281781) is [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate.
What is the SMILES notation for [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate?
The canonical SMILES for [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate is Cc1cc2c(cc1OOCc1ccc(OC(=O)OCOCC3CO3)cc1F)C(C)(C)CC1(CC(C)(C)c3cc(OC(=O)c4ccc(OC(=O)OCOCC5CO5)cc4F)c(C)cc3O1)O2.
What is the InChIKey of [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate?
The InChIKey is RMKRYXRTERXLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2O16/c1-26-11-40-34(15-38(26)62-42(50)33-10-9-30(14-37(33)49)61-44(52)58-25-54-19-32-21-56-32)45(3,4)22-47(63-40)23-46(5,6)35-16-39(27(2)12-41(35)64-47)65-59-17-28-7-8-29(13-36(28)48)60-43(51)57-24-53-18-31-20-55-31/h7-16,31-32H,17-25H2,1-6H3.
What are the key properties of [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate?
[6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate has a molecular weight of 906.88 g/mol, XLogP of 8.60, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)phenyl]methylperoxy]-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxycarbonyloxy)benzoate is sourced from PubChem (CID 59281781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).