2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane

C35H36O6 — CID 155263659

About 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane

2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane (PubChem CID 155263659) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane
• PubChem CID: 155263659
• Molecular Formula: C35H36O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.25
• IUPAC Name: 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane
• SMILES: c1cc2ccc(CCC3CO3)c(Cc3c(OCC4CO4)ccc4ccc(OCC5CO5)cc34)c2cc1OCC1CC1
• InChI: InChI=1S/C35H36O6/c1-2-22(1)16-36-26-9-5-23-3-4-24(7-11-28-17-38-28)33(31(23)13-26)15-34-32-14-27(37-18-29-19-39-29)10-6-25(32)8-12-35(34)41-21-30-20-40-30/h3-6,8-10,12-14,22,28-30H,1-2,7,11,15-21H2
• InChIKey: NXMNYAMPODQOGS-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 65.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane?

The IUPAC name of 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane (CID 155263659) is 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane.

What is the SMILES notation for 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane?

The canonical SMILES for 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane is c1cc2ccc(CCC3CO3)c(Cc3c(OCC4CO4)ccc4ccc(OCC5CO5)cc34)c2cc1OCC1CC1.

What is the InChIKey of 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane?

The InChIKey is NXMNYAMPODQOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O6/c1-2-22(1)16-36-26-9-5-23-3-4-24(7-11-28-17-38-28)33(31(23)13-26)15-34-32-14-27(37-18-29-19-39-29)10-6-25(32)8-12-35(34)41-21-30-20-40-30/h3-6,8-10,12-14,22,28-30H,1-2,7,11,15-21H2.

What are the key properties of 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane?

2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane has a molecular weight of 552.67 g/mol, XLogP of 6.26, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane is sourced from PubChem (CID 155263659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).