2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane

C48H46O9 — CID 174090681

About 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane

2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane (PubChem CID 174090681) has the molecular formula C48H46O9 and a molecular weight of 766.89 g/mol. Its IUPAC name is 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane
• PubChem CID: 174090681
• Molecular Formula: C48H46O9
• Molecular Weight: 766.89 g/mol
• Exact Mass: 766.31
• IUPAC Name: 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane
• SMILES: c1cc(OCOc2ccc3cc(OCC4CC4)ccc3c2)c(CC2CO2)cc1Cc1ccc(OCOc2ccc3cc(OCC4CO4)ccc3c2)c(CC2CO2)c1
• InChI: InChI=1S/C48H46O9/c1-2-31(1)24-49-40-9-5-36-20-42(11-7-34(36)18-40)54-29-56-47-13-3-32(16-38(47)22-44-25-51-44)15-33-4-14-48(39(17-33)23-45-26-52-45)57-30-55-43-12-8-35-19-41(10-6-37(35)21-43)50-27-46-28-53-46/h3-14,16-21,31,44-46H,1-2,15,22-30H2
• InChIKey: GJWZEGNRLNQORC-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 92.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.89
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane?

The IUPAC name of 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane (CID 174090681) is 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane.

What is the SMILES notation for 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane?

The canonical SMILES for 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane is c1cc(OCOc2ccc3cc(OCC4CC4)ccc3c2)c(CC2CO2)cc1Cc1ccc(OCOc2ccc3cc(OCC4CO4)ccc3c2)c(CC2CO2)c1.

What is the InChIKey of 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane?

The InChIKey is GJWZEGNRLNQORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O9/c1-2-31(1)24-49-40-9-5-36-20-42(11-7-34(36)18-40)54-29-56-47-13-3-32(16-38(47)22-44-25-51-44)15-33-4-14-48(39(17-33)23-45-26-52-45)57-30-55-43-12-8-35-19-41(10-6-37(35)21-43)50-27-46-28-53-46/h3-14,16-21,31,44-46H,1-2,15,22-30H2.

What are the key properties of 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane?

2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane has a molecular weight of 766.89 g/mol, XLogP of 8.86, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-(cyclopropylmethoxy)naphthalen-2-yl]oxymethoxy]-5-[[4-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethoxy]-3-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane is sourced from PubChem (CID 174090681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).