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

C30H45ClN2O6 — CID 508364

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

(6S)-3-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 508364) has the molecular formula C30H45ClN2O6 and a molecular weight of 565.15 g/mol. Its IUPAC name is (6S)-3-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-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-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 508364
• Molecular Formula: C30H45ClN2O6
• Molecular Weight: 565.15 g/mol
• Exact Mass: 564.30
• IUPAC Name: (6S)-3-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione
• SMILES: CCCCCCCCCCCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1OC
• InChI: InChI=1S/C30H45ClN2O6/c1-5-6-7-8-9-10-11-12-13-14-19-32-23(25-26(36-4)27-28(37-25)39-30(2,3)38-27)20-24(34)33(29(32)35)22-17-15-21(31)16-18-22/h15-18,23,25-28H,5-14,19-20H2,1-4H3/t23-,25?,26-,27?,28?/m0/s1
• InChIKey: GAJNZXLFQUMNDU-LLGPELLRSA-N
• XLogP: 6.68
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.15
LogP ≤ 5	6.68
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)-3-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-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-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione (CID 508364) is (6S)-3-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-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-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-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-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione is CCCCCCCCCCCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1OC.

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

The InChIKey is GAJNZXLFQUMNDU-LLGPELLRSA-N. The full InChI is InChI=1S/C30H45ClN2O6/c1-5-6-7-8-9-10-11-12-13-14-19-32-23(25-26(36-4)27-28(37-25)39-30(2,3)38-27)20-24(34)33(29(32)35)22-17-15-21(31)16-18-22/h15-18,23,25-28H,5-14,19-20H2,1-4H3/t23-,25?,26-,27?,28?/m0/s1.

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

(6S)-3-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 565.15 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 508364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).