[1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate

C31H52N2O13 — CID 178003194

About [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate

[1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate (PubChem CID 178003194) has the molecular formula C31H52N2O13 and a molecular weight of 660.76 g/mol. Its IUPAC name is [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate.

Molecular Properties

• Compound Name: [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate
• PubChem CID: 178003194
• Molecular Formula: C31H52N2O13
• Molecular Weight: 660.76 g/mol
• Exact Mass: 660.35
• IUPAC Name: [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate
• SMILES: COC(C)=O.COCC(CC(CCO)OC(C)=O)Oc1ccc(CO)cc1C(=O)NCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H46N2O11.C3H6O2/c1-20(33)39-22(8-11-31)17-23(19-36-5)40-25-7-6-21(18-32)16-24(25)26(34)29-9-12-37-14-15-38-13-10-30-27(35)41-28(2,3)4;1-3(4)5-2/h6-7,16,22-23,31-32H,8-15,17-19H2,1-5H3,(H,29,34)(H,30,35);1-2H3
• InChIKey: AZJBCRHYVJILEB-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 197.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.76
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate?

The IUPAC name of [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate (CID 178003194) is [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate.

What is the SMILES notation for [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate?

The canonical SMILES for [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate is COC(C)=O.COCC(CC(CCO)OC(C)=O)Oc1ccc(CO)cc1C(=O)NCCOCCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate?

The InChIKey is AZJBCRHYVJILEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O11.C3H6O2/c1-20(33)39-22(8-11-31)17-23(19-36-5)40-25-7-6-21(18-32)16-24(25)26(34)29-9-12-37-14-15-38-13-10-30-27(35)41-28(2,3)4;1-3(4)5-2/h6-7,16,22-23,31-32H,8-15,17-19H2,1-5H3,(H,29,34)(H,30,35);1-2H3.

What are the key properties of [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate?

[1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate has a molecular weight of 660.76 g/mol, XLogP of 1.74, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate is sourced from PubChem (CID 178003194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).