sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione

C29H31N2NaO7 — CID 59544258

About sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione

sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione (PubChem CID 59544258) has the molecular formula C29H31N2NaO7 and a molecular weight of 542.56 g/mol. Its IUPAC name is sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione.

Molecular Properties

• Compound Name: sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
• PubChem CID: 59544258
• Molecular Formula: C29H31N2NaO7
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.20
• IUPAC Name: sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
• SMILES: Cc1cc(OCC(C)(O)CO)cc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1C.[Na+]
• InChI: InChI=1S/C29H32N2O7.Na/c1-18-12-24(37-17-29(4,35)16-32)13-19(2)26(18)25-7-5-6-22(20(25)3)15-36-23-10-8-21(9-11-23)14-31-27(33)30-28(34)38-31;/h5-13,32,35H,14-17H2,1-4H3,(H,30,33,34);/q;+1/p-1
• InChIKey: NGAVJYLFDBCJQM-UHFFFAOYSA-M
• XLogP: 0.10
• TPSA: 125.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?

The IUPAC name of sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione (CID 59544258) is sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione.

What is the SMILES notation for sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?

The canonical SMILES for sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione is Cc1cc(OCC(C)(O)CO)cc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1C.[Na+].

What is the InChIKey of sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?

The InChIKey is NGAVJYLFDBCJQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N2O7.Na/c1-18-12-24(37-17-29(4,35)16-32)13-19(2)26(18)25-7-5-6-22(20(25)3)15-36-23-10-8-21(9-11-23)14-31-27(33)30-28(34)38-31;/h5-13,32,35H,14-17H2,1-4H3,(H,30,33,34);/q;+1/p-1.

What are the key properties of sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?

sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione has a molecular weight of 542.56 g/mol, XLogP of 0.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione is sourced from PubChem (CID 59544258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).