[1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium

C39H46O10+2 — CID 144588977

About [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium

[1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium (PubChem CID 144588977) has the molecular formula C39H46O10+2 and a molecular weight of 674.79 g/mol. Its IUPAC name is [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium.

Molecular Properties

• Compound Name: [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium
• PubChem CID: 144588977
• Molecular Formula: C39H46O10+2
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.31
• IUPAC Name: [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium
• SMILES: C=CCOCC(O)COc1ccc2ccc(OCC(O)COCC=C)c(Cc3c([OH+]CC4CO4)ccc4ccc(OCC5C[OH+]5)cc34)c2c1
• InChI: InChI=1S/C39H44O10/c1-3-13-42-18-28(40)20-44-30-9-5-26-7-11-38(48-21-29(41)19-43-14-4-2)36(34(26)15-30)17-37-35-16-31(45-22-32-23-46-32)10-6-27(35)8-12-39(37)49-25-33-24-47-33/h3-12,15-16,28-29,32-33,40-41H,1-2,13-14,17-25H2/p+2
• InChIKey: SYXJVRMSKUFFOQ-UHFFFAOYSA-P
• XLogP: 4.40
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium?

The IUPAC name of [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium (CID 144588977) is [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium.

What is the SMILES notation for [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium?

The canonical SMILES for [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium is C=CCOCC(O)COc1ccc2ccc(OCC(O)COCC=C)c(Cc3c([OH+]CC4CO4)ccc4ccc(OCC5C[OH+]5)cc34)c2c1.

What is the InChIKey of [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium?

The InChIKey is SYXJVRMSKUFFOQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C39H44O10/c1-3-13-42-18-28(40)20-44-30-9-5-26-7-11-38(48-21-29(41)19-43-14-4-2)36(34(26)15-30)17-37-35-16-31(45-22-32-23-46-32)10-6-27(35)8-12-39(37)49-25-33-24-47-33/h3-12,15-16,28-29,32-33,40-41H,1-2,13-14,17-25H2/p+2.

What are the key properties of [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium?

[1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium has a molecular weight of 674.79 g/mol, XLogP of 4.40, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium is sourced from PubChem (CID 144588977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).