[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate

C28H37NO8 — CID 70907144

About [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate (PubChem CID 70907144) has the molecular formula C28H37NO8 and a molecular weight of 515.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate
• PubChem CID: 70907144
• Molecular Formula: C28H37NO8
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.25
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate
• SMILES: CCc1ccc([C@@H]2O[C@H](COC(=O)[C@H](N)C(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H37NO8/c1-4-17-6-7-18(13-19(17)11-16-5-8-20-21(12-16)35-10-9-34-20)27-26(32)25(31)24(30)22(37-27)14-36-28(33)23(29)15(2)3/h5-8,12-13,15,22-27,30-32H,4,9-11,14,29H2,1-3H3/t22-,23-,24-,25+,26-,27+/m1/s1
• InChIKey: SUHGYTPTNGVBFO-KDXDQFODSA-N
• XLogP: 1.66
• TPSA: 140.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate (CID 70907144) is [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate is CCc1ccc([C@@H]2O[C@H](COC(=O)[C@H](N)C(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate?

The InChIKey is SUHGYTPTNGVBFO-KDXDQFODSA-N. The full InChI is InChI=1S/C28H37NO8/c1-4-17-6-7-18(13-19(17)11-16-5-8-20-21(12-16)35-10-9-34-20)27-26(32)25(31)24(30)22(37-27)14-36-28(33)23(29)15(2)3/h5-8,12-13,15,22-27,30-32H,4,9-11,14,29H2,1-3H3/t22-,23-,24-,25+,26-,27+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate?

[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 515.60 g/mol, XLogP of 1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 70907144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).