[2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate

C50H57O11P — CID 135078190

About [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate

[2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate (PubChem CID 135078190) has the molecular formula C50H57O11P and a molecular weight of 864.97 g/mol. Its IUPAC name is [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate.

Molecular Properties

• Compound Name: [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
• PubChem CID: 135078190
• Molecular Formula: C50H57O11P
• Molecular Weight: 864.97 g/mol
• Exact Mass: 864.36
• IUPAC Name: [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
• SMILES: CCCCOP(=O)(OCCCC)OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OC(=O)OCC2c3ccccc3-c3ccccc32)C1OCc1ccccc1
• InChI: InChI=1S/C50H57O11P/c1-3-5-30-57-62(52,58-31-6-4-2)61-49-48(55-34-39-24-14-9-15-25-39)47(60-50(51)56-35-44-42-28-18-16-26-40(42)41-27-17-19-29-43(41)44)46(54-33-38-22-12-8-13-23-38)45(59-49)36-53-32-37-20-10-7-11-21-37/h7-29,44-49H,3-6,30-36H2,1-2H3
• InChIKey: PZGOIOAVXLWQMI-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.97
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate?

The IUPAC name of [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate (CID 135078190) is [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate.

What is the SMILES notation for [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate?

The canonical SMILES for [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate is CCCCOP(=O)(OCCCC)OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OC(=O)OCC2c3ccccc3-c3ccccc32)C1OCc1ccccc1.

What is the InChIKey of [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate?

The InChIKey is PZGOIOAVXLWQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57O11P/c1-3-5-30-57-62(52,58-31-6-4-2)61-49-48(55-34-39-24-14-9-15-25-39)47(60-50(51)56-35-44-42-28-18-16-26-40(42)41-27-17-19-29-43(41)44)46(54-33-38-22-12-8-13-23-38)45(59-49)36-53-32-37-20-10-7-11-21-37/h7-29,44-49H,3-6,30-36H2,1-2H3.

What are the key properties of [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate?

[2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate has a molecular weight of 864.97 g/mol, XLogP of 11.19, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate is sourced from PubChem (CID 135078190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).