[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

C51H57NO13 — CID 3386661

About [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (PubChem CID 3386661) has the molecular formula C51H57NO13 and a molecular weight of 892.01 g/mol. Its IUPAC name is [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• PubChem CID: 3386661
• Molecular Formula: C51H57NO13
• Molecular Weight: 892.01 g/mol
• Exact Mass: 891.38
• IUPAC Name: [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• SMILES: COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCCC(=O)C(=CC(=O)C(OC(C)=O)C(C)C(=O)N1C(=O)OCC1Cc1ccccc1)c1cccc(C)c1
• InChI: InChI=1S/C51H57NO13/c1-33-16-14-23-39(26-33)41(28-43(56)45(64-35(3)54)34(2)49(57)52-40(32-63-51(52)58)27-36-17-8-5-9-18-36)42(55)24-15-25-60-48-47(62-31-38-21-12-7-13-22-38)46(44(29-53)65-50(48)59-4)61-30-37-19-10-6-11-20-37/h5-14,16-23,26,28,34,40,44-48,50,53H,15,24-25,27,29-32H2,1-4H3
• InChIKey: MVZNXCYYQQCWNQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.01
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The IUPAC name of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (CID 3386661) is [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

What is the SMILES notation for [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The canonical SMILES for [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCCC(=O)C(=CC(=O)C(OC(C)=O)C(C)C(=O)N1C(=O)OCC1Cc1ccccc1)c1cccc(C)c1.

What is the InChIKey of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The InChIKey is MVZNXCYYQQCWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57NO13/c1-33-16-14-23-39(26-33)41(28-43(56)45(64-35(3)54)34(2)49(57)52-40(32-63-51(52)58)27-36-17-8-5-9-18-36)42(55)24-15-25-60-48-47(62-31-38-21-12-7-13-22-38)46(44(29-53)65-50(48)59-4)61-30-37-19-10-6-11-20-37/h5-14,16-23,26,28,34,40,44-48,50,53H,15,24-25,27,29-32H2,1-4H3.

What are the key properties of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate has a molecular weight of 892.01 g/mol, XLogP of 6.37, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is sourced from PubChem (CID 3386661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).