dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate

C42H51O13PS — CID 10463175

About dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate

dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate (PubChem CID 10463175) has the molecular formula C42H51O13PS and a molecular weight of 826.90 g/mol. Its IUPAC name is dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate.

Molecular Properties

• Compound Name: dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate
• PubChem CID: 10463175
• Molecular Formula: C42H51O13PS
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.28
• IUPAC Name: dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate
• SMILES: CCCOc1c(OCCCOP(=O)(OCc2ccccc2)OCc2ccccc2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
• InChI: InChI=1S/C42H51O13PS/c1-6-20-51-42-39(50-21-13-22-52-56(44,53-27-31-14-9-7-10-15-31)54-28-32-16-11-8-12-17-32)25-34(26-40(42)57(45,46)29-30(2)43)36-19-18-35(55-36)33-23-37(47-3)41(49-5)38(24-33)48-4/h7-12,14-17,23-26,35-36H,6,13,18-22,27-29H2,1-5H3/t35-,36-/m0/s1
• InChIKey: CLOBJLDHJLFAKH-ZPGRZCPFSA-N
• XLogP: 8.78
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.90
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate?

The IUPAC name of dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate (CID 10463175) is dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate.

What is the SMILES notation for dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate?

The canonical SMILES for dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate is CCCOc1c(OCCCOP(=O)(OCc2ccccc2)OCc2ccccc2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.

What is the InChIKey of dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate?

The InChIKey is CLOBJLDHJLFAKH-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H51O13PS/c1-6-20-51-42-39(50-21-13-22-52-56(44,53-27-31-14-9-7-10-15-31)54-28-32-16-11-8-12-17-32)25-34(26-40(42)57(45,46)29-30(2)43)36-19-18-35(55-36)33-23-37(47-3)41(49-5)38(24-33)48-4/h7-12,14-17,23-26,35-36H,6,13,18-22,27-29H2,1-5H3/t35-,36-/m0/s1.

What are the key properties of dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate?

dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate has a molecular weight of 826.90 g/mol, XLogP of 8.78, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate is sourced from PubChem (CID 10463175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).