2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane

C46H52O8 — CID 163718211

IUPAC2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane
SMILESCC1(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)CCCC(C(c2ccc(OCC3CO3)cc2)c2ccc(OC3CCO3)cc2)CC1
InChIInChI=1S/C46H52O8/c1-46(45(34-8-14-37(15-9-34)49-26-41-29-52-41)35-10-16-38(17-11-35)50-27-42-30-53-42)22-2-3-31(20-23-46)44(32-4-12-36(13-5-32)48-25-40-28-51-40)33-6-18-39(19-7-33)54-43-21-24-47-43/h4-19,31,40-45H,2-3,20-30H2,1H3
InChIKeyKPFGKAISNTUBCC-UHFFFAOYSA-N
MW732.91 g/mol
LogP8.70
Rot. Bonds17

About 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane

2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane (PubChem CID 163718211) has the molecular formula C46H52O8 and a molecular weight of 732.91 g/mol. Its IUPAC name is 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane.

Molecular Properties

Compound Name2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane
PubChem CID163718211
Molecular FormulaC46H52O8
Molecular Weight732.91 g/mol
Exact Mass732.37
IUPAC Name2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane
SMILESCC1(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)CCCC(C(c2ccc(OCC3CO3)cc2)c2ccc(OC3CCO3)cc2)CC1
InChIInChI=1S/C46H52O8/c1-46(45(34-8-14-37(15-9-34)49-26-41-29-52-41)35-10-16-38(17-11-35)50-27-42-30-53-42)22-2-3-31(20-23-46)44(32-4-12-36(13-5-32)48-25-40-28-51-40)33-6-18-39(19-7-33)54-43-21-24-47-43/h4-19,31,40-45H,2-3,20-30H2,1H3
InChIKeyKPFGKAISNTUBCC-UHFFFAOYSA-N
XLogP8.70
TPSA83.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane
CID 130316322
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
2-[[4-(1-methoxyethyl)phenoxy]methyl]oxirane
CID 22359743
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
CID 123926439
2-[[4-(dibromomethyl)phenoxy]methyl]oxirane
CID 87292739
2-[3-(ethoxymethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]oxetane
CID 130450450
(1S)-1-[4-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 63364123
1-[4-(oxan-2-yloxy)phenyl]ethanamine
CID 160804059
2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 118013692
2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]methyl]-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]methyl]-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]propan-2-yl]phenoxy]oxetane
CID 149288752
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane?
The IUPAC name of 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane (CID 163718211) is 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane.
What is the SMILES notation for 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane?
The canonical SMILES for 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane is CC1(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)CCCC(C(c2ccc(OCC3CO3)cc2)c2ccc(OC3CCO3)cc2)CC1.
What is the InChIKey of 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane?
The InChIKey is KPFGKAISNTUBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52O8/c1-46(45(34-8-14-37(15-9-34)49-26-41-29-52-41)35-10-16-38(17-11-35)50-27-42-30-53-42)22-2-3-31(20-23-46)44(32-4-12-36(13-5-32)48-25-40-28-51-40)33-6-18-39(19-7-33)54-43-21-24-47-43/h4-19,31,40-45H,2-3,20-30H2,1H3.
What are the key properties of 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane?
2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane has a molecular weight of 732.91 g/mol, XLogP of 8.70, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]-4-methylcycloheptyl]-[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane is sourced from PubChem (CID 163718211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).