(6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione

C34H54N2O6 — CID 508365

About (6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione

(6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione (PubChem CID 508365) has the molecular formula C34H54N2O6 and a molecular weight of 586.81 g/mol. Its IUPAC name is (6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: (6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione
• PubChem CID: 508365
• Molecular Formula: C34H54N2O6
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.40
• IUPAC Name: (6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione
• SMILES: CCCCCCCCCCCCCCCCN1C(=O)N(c2ccccc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1OC
• InChI: InChI=1S/C34H54N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35-27(25-28(37)36(33(35)38)26-22-19-18-20-23-26)29-30(39-4)31-32(40-29)42-34(2,3)41-31/h18-20,22-23,27,29-32H,5-17,21,24-25H2,1-4H3/t27-,29?,30-,31?,32?/m0/s1
• InChIKey: KJQKICDNFPDLCS-OGCWRKDYSA-N
• XLogP: 7.59
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione (CID 508365) is (6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione.

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

The canonical SMILES for (6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione is CCCCCCCCCCCCCCCCN1C(=O)N(c2ccccc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1OC.

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

The InChIKey is KJQKICDNFPDLCS-OGCWRKDYSA-N. The full InChI is InChI=1S/C34H54N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35-27(25-28(37)36(33(35)38)26-22-19-18-20-23-26)29-30(39-4)31-32(40-29)42-34(2,3)41-31/h18-20,22-23,27,29-32H,5-17,21,24-25H2,1-4H3/t27-,29?,30-,31?,32?/m0/s1.

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

(6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione has a molecular weight of 586.81 g/mol, XLogP of 7.59, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 508365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).