(2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid

C24H37NO7 — CID 170095437

About (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid

(2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid (PubChem CID 170095437) has the molecular formula C24H37NO7 and a molecular weight of 451.56 g/mol. Its IUPAC name is (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
• PubChem CID: 170095437
• Molecular Formula: C24H37NO7
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.26
• IUPAC Name: (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
• SMILES: CC1[C@H](Oc2ccc(COC(C)(C)C)cc2C(=O)NC(C)(C)C)O[C@H](C(=O)O)C(C)[C@@H]1O
• InChI: InChI=1S/C24H37NO7/c1-13-18(26)14(2)22(32-19(13)21(28)29)31-17-10-9-15(12-30-24(6,7)8)11-16(17)20(27)25-23(3,4)5/h9-11,13-14,18-19,22,26H,12H2,1-8H3,(H,25,27)(H,28,29)/t13?,14?,18-,19-,22+/m0/s1
• InChIKey: XUIQPLGAYLQCRH-LJOMRRCSSA-N
• XLogP: 3.35
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid?

The IUPAC name of (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid (CID 170095437) is (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid is CC1[C@H](Oc2ccc(COC(C)(C)C)cc2C(=O)NC(C)(C)C)O[C@H](C(=O)O)C(C)[C@@H]1O.

What is the InChIKey of (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid?

The InChIKey is XUIQPLGAYLQCRH-LJOMRRCSSA-N. The full InChI is InChI=1S/C24H37NO7/c1-13-18(26)14(2)22(32-19(13)21(28)29)31-17-10-9-15(12-30-24(6,7)8)11-16(17)20(27)25-23(3,4)5/h9-11,13-14,18-19,22,26H,12H2,1-8H3,(H,25,27)(H,28,29)/t13?,14?,18-,19-,22+/m0/s1.

What are the key properties of (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid?

(2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid has a molecular weight of 451.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid is sourced from PubChem (CID 170095437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).