3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane

C50H50O8 — CID 168857087

IUPAC3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane
SMILESCC(C)(c1ccc(OCOc2ccc3cc(CC4CO4)ccc3c2)c(CC2CO2)c1)c1ccc(OCOc2ccc3cc(CC4COC4)ccc3c2)cc1CC1CO1
InChIInChI=1S/C50H50O8/c1-50(2,41-9-14-49(40(19-41)24-47-29-54-47)58-31-57-43-11-8-36-17-33(18-45-27-52-45)4-6-38(36)21-43)48-13-12-44(22-39(48)23-46-28-53-46)56-30-55-42-10-7-35-16-32(3-5-37(35)20-42)15-34-25-51-26-34/h3-14,16-17,19-22,34,45-47H,15,18,23-31H2,1-2H3
InChIKeyVPCMNDOUTZOIIL-UHFFFAOYSA-N
MW778.94 g/mol
LogP9.16
Rot. Bonds18

About 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane

3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane (PubChem CID 168857087) has the molecular formula C50H50O8 and a molecular weight of 778.94 g/mol. Its IUPAC name is 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane.

Molecular Properties

Compound Name3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane
PubChem CID168857087
Molecular FormulaC50H50O8
Molecular Weight778.94 g/mol
Exact Mass778.35
IUPAC Name3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane
SMILESCC(C)(c1ccc(OCOc2ccc3cc(CC4CO4)ccc3c2)c(CC2CO2)c1)c1ccc(OCOc2ccc3cc(CC4COC4)ccc3c2)cc1CC1CO1
InChIInChI=1S/C50H50O8/c1-50(2,41-9-14-49(40(19-41)24-47-29-54-47)58-31-57-43-11-8-36-17-33(18-45-27-52-45)4-6-38(36)21-43)48-13-12-44(22-39(48)23-46-28-53-46)56-30-55-42-10-7-35-16-32(3-5-37(35)20-42)15-34-25-51-26-34/h3-14,16-17,19-22,34,45-47H,15,18,23-31H2,1-2H3
InChIKeyVPCMNDOUTZOIIL-UHFFFAOYSA-N
XLogP9.16
TPSA83.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.94
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane?
The IUPAC name of 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane (CID 168857087) is 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane.
What is the SMILES notation for 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane?
The canonical SMILES for 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane is CC(C)(c1ccc(OCOc2ccc3cc(CC4CO4)ccc3c2)c(CC2CO2)c1)c1ccc(OCOc2ccc3cc(CC4COC4)ccc3c2)cc1CC1CO1.
What is the InChIKey of 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane?
The InChIKey is VPCMNDOUTZOIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50O8/c1-50(2,41-9-14-49(40(19-41)24-47-29-54-47)58-31-57-43-11-8-36-17-33(18-45-27-52-45)4-6-38(36)21-43)48-13-12-44(22-39(48)23-46-28-53-46)56-30-55-42-10-7-35-16-32(3-5-37(35)20-42)15-34-25-51-26-34/h3-14,16-17,19-22,34,45-47H,15,18,23-31H2,1-2H3.
What are the key properties of 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane?
3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane has a molecular weight of 778.94 g/mol, XLogP of 9.16, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[3-(oxiran-2-ylmethyl)-4-[2-[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-ylmethyl)naphthalen-2-yl]oxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]naphthalen-2-yl]methyl]oxetane is sourced from PubChem (CID 168857087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).