[3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol

C45H48O12 — CID 178028834

About [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol

[3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol (PubChem CID 178028834) has the molecular formula C45H48O12 and a molecular weight of 780.87 g/mol. Its IUPAC name is [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol.

Molecular Properties

• Compound Name: [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol
• PubChem CID: 178028834
• Molecular Formula: C45H48O12
• Molecular Weight: 780.87 g/mol
• Exact Mass: 780.31
• IUPAC Name: [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol
• SMILES: OCC1(COc2ccc3c(c2)-c2cc(OCC4(CO)COC4)ccc2C32c3cc(OCC4(CO)COC4)ccc3-c3ccc(OCC4(CO)COC4)cc32)COC1
• InChI: InChI=1S/C45H48O12/c46-13-41(17-50-18-41)25-54-29-3-7-37-35(9-29)36-10-30(55-26-42(14-47)19-51-20-42)4-8-38(36)45(37)39-11-31(56-27-43(15-48)21-52-22-43)1-5-33(39)34-6-2-32(12-40(34)45)57-28-44(16-49)23-53-24-44/h1-12,46-49H,13-28H2
• InChIKey: IBPGNDVWOJFYEJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 154.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.87
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol?

The IUPAC name of [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol (CID 178028834) is [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol.

What is the SMILES notation for [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol?

The canonical SMILES for [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol is OCC1(COc2ccc3c(c2)-c2cc(OCC4(CO)COC4)ccc2C32c3cc(OCC4(CO)COC4)ccc3-c3ccc(OCC4(CO)COC4)cc32)COC1.

What is the InChIKey of [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol?

The InChIKey is IBPGNDVWOJFYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O12/c46-13-41(17-50-18-41)25-54-29-3-7-37-35(9-29)36-10-30(55-26-42(14-47)19-51-20-42)4-8-38(36)45(37)39-11-31(56-27-43(15-48)21-52-22-43)1-5-33(39)34-6-2-32(12-40(34)45)57-28-44(16-49)23-53-24-44/h1-12,46-49H,13-28H2.

What are the key properties of [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol?

[3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol has a molecular weight of 780.87 g/mol, XLogP of 3.58, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2',6,7'-tris[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-9,9'-spirobi[fluorene]-3-yl]oxymethyl]oxetan-3-yl]methanol is sourced from PubChem (CID 178028834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).