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

C28H35NO8 — CID 123760559

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

[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 123760559) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate
• PubChem CID: 123760559
• Molecular Formula: C28H35NO8
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate
• SMILES: CCc1ccc(C2OC(COC(=O)C(N)C(C)C)C(O)C(O)C2=O)cc1Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H35NO8/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/h5-8,12-13,15,22-25,27,30-31H,4,9-11,14,29H2,1-3H3
• InChIKey: CTHAOZUZAHHURI-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate (CID 123760559) is [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate.

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

The canonical SMILES for [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate is CCc1ccc(C2OC(COC(=O)C(N)C(C)C)C(O)C(O)C2=O)cc1Cc1ccc2c(c1)OCCO2.

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

The InChIKey is CTHAOZUZAHHURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO8/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/h5-8,12-13,15,22-25,27,30-31H,4,9-11,14,29H2,1-3H3.

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

[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 513.59 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 123760559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).