2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane

C70H80O24 — CID 87570733

IUPAC2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)cc(OCC2CO2)c(C23CC4(c5c(OCC6CO6)cc(OCC6CO6)cc5OCC5CO5)CC(c5c(OCC6CO6)cc(OCC6CO6)cc5OCC5CO5)(C2)CC(c2c(OCC5CO5)cc(OCC5CO5)cc2OCC2CO2)(C3)C4)c1OCC1CO1
InChIInChI=1S/C70H80O24/c1-39(71-9-43-13-75-43)2-56(88-26-48-18-80-48)63(55(1)87-25-47-17-79-47)67-33-68(64-57(89-27-49-19-81-49)3-40(72-10-44-14-76-44)4-58(64)90-28-50-20-82-50)36-69(34-67,65-59(91-29-51-21-83-51)5-41(73-11-45-15-77-45)6-60(65)92-30-52-22-84-52)38-70(35-67,37-68)66-61(93-31-53-23-85-53)7-42(74-12-46-16-78-46)8-62(66)94-32-54-24-86-54/h1-8,43-54H,9-38H2
InChIKeyLVIKLRMYDFGZFA-UHFFFAOYSA-N
MW1305.39 g/mol
LogP5.45
Rot. Bonds40

About 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane

2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane (PubChem CID 87570733) has the molecular formula C70H80O24 and a molecular weight of 1305.39 g/mol. Its IUPAC name is 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane
PubChem CID87570733
Molecular FormulaC70H80O24
Molecular Weight1305.39 g/mol
Exact Mass1304.50
IUPAC Name2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)cc(OCC2CO2)c(C23CC4(c5c(OCC6CO6)cc(OCC6CO6)cc5OCC5CO5)CC(c5c(OCC6CO6)cc(OCC6CO6)cc5OCC5CO5)(C2)CC(c2c(OCC5CO5)cc(OCC5CO5)cc2OCC2CO2)(C3)C4)c1OCC1CO1
InChIInChI=1S/C70H80O24/c1-39(71-9-43-13-75-43)2-56(88-26-48-18-80-48)63(55(1)87-25-47-17-79-47)67-33-68(64-57(89-27-49-19-81-49)3-40(72-10-44-14-76-44)4-58(64)90-28-50-20-82-50)36-69(34-67,65-59(91-29-51-21-83-51)5-41(73-11-45-15-77-45)6-60(65)92-30-52-22-84-52)38-70(35-67,37-68)66-61(93-31-53-23-85-53)7-42(74-12-46-16-78-46)8-62(66)94-32-54-24-86-54/h1-8,43-54H,9-38H2
InChIKeyLVIKLRMYDFGZFA-UHFFFAOYSA-N
XLogP5.45
TPSA261.12 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.39
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[3-[[(2R)-oxiran-2-yl]methoxy]naphthalen-1-yl]oxymethyl]oxirane
CID 89326132
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
2-[[2-[2,6-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 129094059
2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane
CID 87124958
2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87570449
2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
CID 43175697
2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane
CID 101298514
2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane
CID 163686714
2-[4-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-3-(oxiran-2-ylmethoxy)phenoxy]oxetane
CID 163636730
2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124676
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane (CID 87570733) is 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane is c1c(OCC2CO2)cc(OCC2CO2)c(C23CC4(c5c(OCC6CO6)cc(OCC6CO6)cc5OCC5CO5)CC(c5c(OCC6CO6)cc(OCC6CO6)cc5OCC5CO5)(C2)CC(c2c(OCC5CO5)cc(OCC5CO5)cc2OCC2CO2)(C3)C4)c1OCC1CO1.
What is the InChIKey of 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane?
The InChIKey is LVIKLRMYDFGZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H80O24/c1-39(71-9-43-13-75-43)2-56(88-26-48-18-80-48)63(55(1)87-25-47-17-79-47)67-33-68(64-57(89-27-49-19-81-49)3-40(72-10-44-14-76-44)4-58(64)90-28-50-20-82-50)36-69(34-67,65-59(91-29-51-21-83-51)5-41(73-11-45-15-77-45)6-60(65)92-30-52-22-84-52)38-70(35-67,37-68)66-61(93-31-53-23-85-53)7-42(74-12-46-16-78-46)8-62(66)94-32-54-24-86-54/h1-8,43-54H,9-38H2.
What are the key properties of 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane?
2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane has a molecular weight of 1305.39 g/mol, XLogP of 5.45, 40 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87570733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).