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

C37H50N2O7 — CID 508372

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

(6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione (PubChem CID 508372) has the molecular formula C37H50N2O7 and a molecular weight of 634.81 g/mol. Its IUPAC name is (6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: (6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione
• PubChem CID: 508372
• Molecular Formula: C37H50N2O7
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.36
• IUPAC Name: (6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione
• SMILES: CCCCCCCCCCCCN1C(=O)N(c2cccc(C(C)=O)c2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1
• InChI: InChI=1S/C37H50N2O7/c1-5-6-7-8-9-10-11-12-13-17-23-38-30(25-31(41)39(36(38)42)28-20-18-19-27(24-28)26(2)40)32-33(43-29-21-15-14-16-22-29)34-35(44-32)46-37(3,4)45-34/h14-16,18-22,24,30,32-35H,5-13,17,23,25H2,1-4H3/t30-,32?,33-,34?,35?/m0/s1
• InChIKey: AMRLHPHNFVOGFM-NPEWTDHKSA-N
• XLogP: 7.66
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione (CID 508372) is (6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione.

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

The canonical SMILES for (6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione is CCCCCCCCCCCCN1C(=O)N(c2cccc(C(C)=O)c2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1.

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

The InChIKey is AMRLHPHNFVOGFM-NPEWTDHKSA-N. The full InChI is InChI=1S/C37H50N2O7/c1-5-6-7-8-9-10-11-12-13-17-23-38-30(25-31(41)39(36(38)42)28-20-18-19-27(24-28)26(2)40)32-33(43-29-21-15-14-16-22-29)34-35(44-32)46-37(3,4)45-34/h14-16,18-22,24,30,32-35H,5-13,17,23,25H2,1-4H3/t30-,32?,33-,34?,35?/m0/s1.

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

(6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione has a molecular weight of 634.81 g/mol, XLogP of 7.66, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 508372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).