(6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione

C28H30N2O7 — CID 508368

About (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione

(6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 508368) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 508368
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione
• SMILES: CC(=O)c1cccc(N2C(=O)C[C@@H](C3OC4OC(C)(C)OC4[C@H]3Oc3ccccc3)N(C3CC3)C2=O)c1
• InChI: InChI=1S/C28H30N2O7/c1-16(31)17-8-7-9-19(14-17)30-22(32)15-21(29(27(30)33)18-12-13-18)23-24(34-20-10-5-4-6-11-20)25-26(35-23)37-28(2,3)36-25/h4-11,14,18,21,23-26H,12-13,15H2,1-3H3/t21-,23?,24-,25?,26?/m0/s1
• InChIKey: ORAAVFPZBIQRAX-IJWZELOBSA-N
• XLogP: 3.90
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione (CID 508368) is (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione is CC(=O)c1cccc(N2C(=O)C[C@@H](C3OC4OC(C)(C)OC4[C@H]3Oc3ccccc3)N(C3CC3)C2=O)c1.

What is the InChIKey of (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is ORAAVFPZBIQRAX-IJWZELOBSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-16(31)17-8-7-9-19(14-17)30-22(32)15-21(29(27(30)33)18-12-13-18)23-24(34-20-10-5-4-6-11-20)25-26(35-23)37-28(2,3)36-25/h4-11,14,18,21,23-26H,12-13,15H2,1-3H3/t21-,23?,24-,25?,26?/m0/s1.

What are the key properties of (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione?

(6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 506.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 508368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).